PubChemLite - 618880-44-7 (C22H16Br2ClN5OS)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=C1)Br)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Cl)C4=CC=NC=C4)Br

InChI

InChI=1S/C22H16Br2ClN5OS/c1-13-10-17(23)20(18(24)11-13)27-19(31)12-32-22-29-28-21(14-6-8-26-9-7-14)30(22)16-4-2-15(25)3-5-16/h2-11H,12H2,1H3,(H,27,31)

InChIKey

LWEURMVWQPDANG-UHFFFAOYSA-N

Compound name

2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-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]+	591.92038	183.6
[M+Na]+	613.90232	195.5
[M-H]-	589.90582	194.4
[M+NH4]+	608.94692	192.2
[M+K]+	629.87626	177.9
[M+H-H2O]+	573.91036	190.3
[M+HCOO]-	635.91130	190.2
[M+CH3COO]-	649.92695	194.5
[M+Na-2H]-	611.88777	186.1
[M]+	590.91255	221.8
[M]-	590.91365	221.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.92038

183.6

[M+Na]+

613.90232

195.5

[M-H]-

589.90582

194.4

[M+NH4]+

608.94692

192.2

[M+K]+

629.87626

177.9

[M+H-H2O]+

573.91036

190.3

[M+HCOO]-

635.91130

190.2

[M+CH3COO]-

649.92695

194.5

[M+Na-2H]-

611.88777

186.1

[M]+

590.91255

221.8

[M]-

590.91365

221.8

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

618880-44-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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