PubChemLite - 3-butynoic acid, 4-[3-chloro-4-[[[[1-[2-chloro-5-(cyclopropylmethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-2,2-dimethyl- (C25H23Cl2N5O3S)

Structural Information

Molecular Formula

SMILES

CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=CC(=C3)CC4CC4)Cl)Cl)C(=O)O

InChI

InChI=1S/C25H23Cl2N5O3S/c1-25(2,23(34)35)10-9-16-6-8-20(19(27)12-16)28-22(33)14-36-24-29-30-31-32(24)21-13-17(5-7-18(21)26)11-15-3-4-15/h5-8,12-13,15H,3-4,11,14H2,1-2H3,(H,28,33)(H,34,35)

InChIKey

RUWFBCYUBMZWAC-UHFFFAOYSA-N

Compound name

4-[3-chloro-4-[[2-[1-[2-chloro-5-(cyclopropylmethyl)phenyl]tetrazol-5-yl]sulfanylacetyl]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]+	544.09712	216.5
[M+Na]+	566.07906	229.9
[M-H]-	542.08256	220.7
[M+NH4]+	561.12366	216.0
[M+K]+	582.05300	217.4
[M+H-H2O]+	526.08710	204.1
[M+HCOO]-	588.08804	215.4
[M+CH3COO]-	602.10369	221.4
[M+Na-2H]-	564.06451	212.7
[M]+	543.08929	219.8
[M]-	543.09039	219.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.09712

216.5

[M+Na]+

566.07906

229.9

[M-H]-

542.08256

220.7

[M+NH4]+

561.12366

216.0

[M+K]+

582.05300

217.4

[M+H-H2O]+

526.08710

204.1

[M+HCOO]-

588.08804

215.4

[M+CH3COO]-

602.10369

221.4

[M+Na-2H]-

564.06451

212.7

[M]+

543.08929

219.8

[M]-

543.09039

219.8

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-[[[[1-[2-chloro-5-(cyclopropylmethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-2,2-dimethyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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