PubChemLite - 4-[[2-[[5-bromo-4-(2-chloro-4-cyclopropyl-phenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-benzenesulfonic acid (C19H15BrCl2N4O4S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H15BrCl2N4O4S2/c20-18-24-25-19(26(18)16-6-3-11(7-14(16)22)10-1-2-10)31-9-17(27)23-15-5-4-12(8-13(15)21)32(28,29)30/h3-8,10H,1-2,9H2,(H,23,27)(H,28,29,30)

InChIKey

QQRKXWLPHFXDRI-UHFFFAOYSA-N

Compound name

4-[[2-[[5-bromo-4-(2-chloro-4-cyclopropylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzenesulfonic 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]+	576.91683	186.8
[M+Na]+	598.89877	200.6
[M-H]-	574.90227	197.2
[M+NH4]+	593.94337	191.0
[M+K]+	614.87271	184.5
[M+H-H2O]+	558.90681	187.6
[M+HCOO]-	620.90775	187.3
[M+CH3COO]-	634.92340	196.8
[M+Na-2H]-	596.88422	188.7
[M]+	575.90900	212.9
[M]-	575.91010	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

576.91683

186.8

[M+Na]+

598.89877

200.6

[M-H]-

574.90227

197.2

[M+NH4]+

593.94337

191.0

[M+K]+

614.87271

184.5

[M+H-H2O]+

558.90681

187.6

[M+HCOO]-

620.90775

187.3

[M+CH3COO]-

634.92340

196.8

[M+Na-2H]-

596.88422

188.7

[M]+

575.90900

212.9

[M]-

575.91010

212.9

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-benzenesulfonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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