PubChemLite - [1,1'-biphenyl]-4-acetic acid, 3'-chloro-4'-[[[[1-[2-chloro-4-(trifluoromethoxy)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]- (C24H16Cl2F3N5O4S)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CC(=O)O)C2=CC(=C(C=C2)NC(=O)CSC3=NN=NN3C4=C(C=C(C=C4)OC(F)(F)F)Cl)Cl

InChI

InChI=1S/C24H16Cl2F3N5O4S/c25-17-10-15(14-3-1-13(2-4-14)9-22(36)37)5-7-19(17)30-21(35)12-39-23-31-32-33-34(23)20-8-6-16(11-18(20)26)38-24(27,28)29/h1-8,10-11H,9,12H2,(H,30,35)(H,36,37)

InChIKey

WROXNLJPDHZWPF-UHFFFAOYSA-N

Compound name

2-[4-[3-chloro-4-[[2-[1-[2-chloro-4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetyl]amino]phenyl]phenyl]acetic 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]+	598.03248	223.6
[M+Na]+	620.01442	232.4
[M-H]-	596.01792	227.1
[M+NH4]+	615.05902	223.8
[M+K]+	635.98836	223.9
[M+H-H2O]+	580.02246	210.9
[M+HCOO]-	642.02340	222.5
[M+CH3COO]-	656.03905	249.3
[M+Na-2H]-	617.99987	220.5
[M]+	597.02465	229.2
[M]-	597.02575	229.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

598.03248

223.6

[M+Na]+

620.01442

232.4

[M-H]-

596.01792

227.1

[M+NH4]+

615.05902

223.8

[M+K]+

635.98836

223.9

[M+H-H2O]+

580.02246

210.9

[M+HCOO]-

642.02340

222.5

[M+CH3COO]-

656.03905

249.3

[M+Na-2H]-

617.99987

220.5

[M]+

597.02465

229.2

[M]-

597.02575

229.2

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

[1,1'-biphenyl]-4-acetic acid, 3'-chloro-4'-[[[[1-[2-chloro-4-(trifluoromethoxy)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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