PubChemLite - 3-butynoic acid, 4-[3-chloro-4-[[[[4-(2-chloro-4-cyclopropylphenyl)-5-(trifluoromethyl)-4h-1,2,4-triazol-3-yl]thio]acetyl]amino]phenyl]-2,2-dimethyl- (C26H21Cl2F3N4O3S)

Structural Information

Molecular Formula

SMILES

CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=C(N2C3=C(C=C(C=C3)C4CC4)Cl)C(F)(F)F)Cl)C(=O)O

InChI

InChI=1S/C26H21Cl2F3N4O3S/c1-25(2,23(37)38)10-9-14-3-7-19(17(27)11-14)32-21(36)13-39-24-34-33-22(26(29,30)31)35(24)20-8-6-16(12-18(20)28)15-4-5-15/h3,6-8,11-12,15H,4-5,13H2,1-2H3,(H,32,36)(H,37,38)

InChIKey

RGBWBHBGYPIFLV-UHFFFAOYSA-N

Compound name

4-[3-chloro-4-[[2-[[4-(2-chloro-4-cyclopropylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]-2,2-dimethylbut-3-ynoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	597.07363	216.2
[M+Na]+	619.05557	229.8
[M-H]-	595.05907	218.5
[M+NH4]+	614.10017	215.2
[M+K]+	635.02951	217.2
[M+H-H2O]+	579.06361	202.8
[M+HCOO]-	641.06455	212.3
[M+CH3COO]-	655.08020	251.1
[M+Na-2H]-	617.04102	212.0
[M]+	596.06580	217.2
[M]-	596.06690	217.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.07363

216.2

[M+Na]+

619.05557

229.8

[M-H]-

595.05907

218.5

[M+NH4]+

614.10017

215.2

[M+K]+

635.02951

217.2

[M+H-H2O]+

579.06361

202.8

[M+HCOO]-

641.06455

212.3

[M+CH3COO]-

655.08020

251.1

[M+Na-2H]-

617.04102

212.0

[M]+

596.06580

217.2

[M]-

596.06690

217.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

3-butynoic acid, 4-[3-chloro-4-[[[[4-(2-chloro-4-cyclopropylphenyl)-5-(trifluoromethyl)-4h-1,2,4-triazol-3-yl]thio]acetyl]amino]phenyl]-2,2-dimethyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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