PubChemLite - 477330-14-6 (C22H14BrClF3N5OS)

Structural Information

Molecular Formula

SMILES

C1=CC(=CN=C1)C2=NN=C(N2C3=CC=C(C=C3)Br)SCC(=O)NC4=C(C=CC(=C4)C(F)(F)F)Cl

InChI

InChI=1S/C22H14BrClF3N5OS/c23-15-4-6-16(7-5-15)32-20(13-2-1-9-28-11-13)30-31-21(32)34-12-19(33)29-18-10-14(22(25,26)27)3-8-17(18)24/h1-11H,12H2,(H,29,33)

InChIKey

HBYUQYCKNPUNEC-UHFFFAOYSA-N

Compound name

2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]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]+	567.98158	209.3
[M+Na]+	589.96352	222.6
[M-H]-	565.96702	216.8
[M+NH4]+	585.00812	215.8
[M+K]+	605.93746	206.0
[M+H-H2O]+	549.97156	203.8
[M+HCOO]-	611.97250	214.3
[M+CH3COO]-	625.98815	218.4
[M+Na-2H]-	587.94897	210.0
[M]+	566.97375	229.7
[M]-	566.97485	229.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.98158

209.3

[M+Na]+

589.96352

222.6

[M-H]-

565.96702

216.8

[M+NH4]+

585.00812

215.8

[M+K]+

605.93746

206.0

[M+H-H2O]+

549.97156

203.8

[M+HCOO]-

611.97250

214.3

[M+CH3COO]-

625.98815

218.4

[M+Na-2H]-

587.94897

210.0

[M]+

566.97375

229.7

[M]-

566.97485

229.7

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

477330-14-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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