PubChemLite - Schembl249510 (C21H17BrCl2N4O3S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1N2C(=NN=C2Br)SCC(=O)NC3=C(C=C(C=C3)C(=O)O)Cl)Cl)C4CC4

InChI

InChI=1S/C21H17BrCl2N4O3S/c1-10-6-13(11-2-3-11)8-15(24)18(10)28-20(22)26-27-21(28)32-9-17(29)25-16-5-4-12(19(30)31)7-14(16)23/h4-8,11H,2-3,9H2,1H3,(H,25,29)(H,30,31)

InChIKey

BOKRFMXGMBWROD-UHFFFAOYSA-N

Compound name

4-[[2-[[5-bromo-4-(2-chloro-4-cyclopropyl-6-methylphenyl)-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]+	554.96548	195.6
[M+Na]+	576.94742	209.2
[M-H]-	552.95092	206.0
[M+NH4]+	571.99202	200.1
[M+K]+	592.92136	192.9
[M+H-H2O]+	536.95546	194.7
[M+HCOO]-	598.95640	199.8
[M+CH3COO]-	612.97205	205.5
[M+Na-2H]-	574.93287	193.5
[M]+	553.95765	221.7
[M]-	553.95875	221.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.96548

195.6

[M+Na]+

576.94742

209.2

[M-H]-

552.95092

206.0

[M+NH4]+

571.99202

200.1

[M+K]+

592.92136

192.9

[M+H-H2O]+

536.95546

194.7

[M+HCOO]-

598.95640

199.8

[M+CH3COO]-

612.97205

205.5

[M+Na-2H]-

574.93287

193.5

[M]+

553.95765

221.7

[M]-

553.95875

221.7

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

Schembl249510

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe