PubChemLite - 4-[[2-[[5-bromo-4-(2-chloro-4-cyclopropyl-phenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-benzoic acid (C20H15BrCl2N4O3S)

Structural Information

Molecular Formula

SMILES

C1CC1C2=CC(=C(C=C2)N3C(=NN=C3Br)SCC(=O)NC4=C(C=C(C=C4)C(=O)O)Cl)Cl

InChI

InChI=1S/C20H15BrCl2N4O3S/c21-19-25-26-20(27(19)16-6-4-11(7-14(16)23)10-1-2-10)31-9-17(28)24-15-5-3-12(18(29)30)8-13(15)22/h3-8,10H,1-2,9H2,(H,24,28)(H,29,30)

InChIKey

VWJUOQQMADRHCU-UHFFFAOYSA-N

Compound name

4-[[2-[[5-bromo-4-(2-chloro-4-cyclopropylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoic 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]+	540.94978	191.3
[M+Na]+	562.93172	204.7
[M-H]-	538.93522	201.6
[M+NH4]+	557.97632	196.2
[M+K]+	578.90566	188.6
[M+H-H2O]+	522.93976	190.4
[M+HCOO]-	584.94070	196.0
[M+CH3COO]-	598.95635	201.4
[M+Na-2H]-	560.91717	190.3
[M]+	539.94195	216.8
[M]-	539.94305	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.94978

191.3

[M+Na]+

562.93172

204.7

[M-H]-

538.93522

201.6

[M+NH4]+

557.97632

196.2

[M+K]+

578.90566

188.6

[M+H-H2O]+

522.93976

190.4

[M+HCOO]-

584.94070

196.0

[M+CH3COO]-

598.95635

201.4

[M+Na-2H]-

560.91717

190.3

[M]+

539.94195

216.8

[M]-

539.94305

216.8

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

4-[[2-[[5-bromo-4-(2-chloro-4-cyclopropyl-phenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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