PubChemLite - 618432-00-1 (C24H19Br2ClN4OS)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=C(C=C(C=C3Br)C)Br)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C24H19Br2ClN4OS/c1-14-3-9-18(10-4-14)31-23(16-5-7-17(27)8-6-16)29-30-24(31)33-13-21(32)28-22-19(25)11-15(2)12-20(22)26/h3-12H,13H2,1-2H3,(H,28,32)

InChIKey

LGMOPJKEIBPKGV-UHFFFAOYSA-N

Compound name

2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide

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]+	604.94078	192.6
[M+Na]+	626.92272	204.3
[M-H]-	602.92622	204.2
[M+NH4]+	621.96732	201.9
[M+K]+	642.89666	186.6
[M+H-H2O]+	586.93076	199.1
[M+HCOO]-	648.93170	199.3
[M+CH3COO]-	662.94735	203.3
[M+Na-2H]-	624.90817	193.2
[M]+	603.93295	231.2
[M]-	603.93405	231.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

604.94078

192.6

[M+Na]+

626.92272

204.3

[M-H]-

602.92622

204.2

[M+NH4]+

621.96732

201.9

[M+K]+

642.89666

186.6

[M+H-H2O]+

586.93076

199.1

[M+HCOO]-

648.93170

199.3

[M+CH3COO]-

662.94735

203.3

[M+Na-2H]-

624.90817

193.2

[M]+

603.93295

231.2

[M]-

603.93405

231.2

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

618432-00-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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