PubChemLite - 3-butynoic acid, 4-[3-chloro-4-[[[[1-[2-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-2,2-dimethyl- (C23H18Cl2F3N5O3S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1Cl)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C#CC(C)(C)C(=O)O)Cl)C(F)(F)F

InChI

InChI=1S/C23H18Cl2F3N5O3S/c1-12-8-14(23(26,27)28)10-17(19(12)25)33-21(30-31-32-33)37-11-18(34)29-16-5-4-13(9-15(16)24)6-7-22(2,3)20(35)36/h4-5,8-10H,11H2,1-3H3,(H,29,34)(H,35,36)

InChIKey

BPGZWTVVYUCRHH-UHFFFAOYSA-N

Compound name

4-[3-chloro-4-[[2-[1-[2-chloro-3-methyl-5-(trifluoromethyl)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]+	572.05324	224.1
[M+Na]+	594.03518	233.7
[M-H]-	570.03868	221.6
[M+NH4]+	589.07978	224.9
[M+K]+	610.00912	225.5
[M+H-H2O]+	554.04322	206.8
[M+HCOO]-	616.04416	216.4
[M+CH3COO]-	630.05981	247.1
[M+Na-2H]-	592.02063	218.1
[M]+	571.04541	221.5
[M]-	571.04651	221.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

572.05324

224.1

[M+Na]+

594.03518

233.7

[M-H]-

570.03868

221.6

[M+NH4]+

589.07978

224.9

[M+K]+

610.00912

225.5

[M+H-H2O]+

554.04322

206.8

[M+HCOO]-

616.04416

216.4

[M+CH3COO]-

630.05981

247.1

[M+Na-2H]-

592.02063

218.1

[M]+

571.04541

221.5

[M]-

571.04651

221.5

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-3-methyl-5-(trifluoromethyl)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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