PubChemLite - Nsc658898 (C20H18F3N3O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1NC(=O)/C(=C(/C)\O)/C=N/C(=S)NC2=CC=CC(=C2)C(F)(F)F

InChI

InChI=1S/C20H18F3N3O2S/c1-12-6-3-4-9-17(12)26-18(28)16(13(2)27)11-24-19(29)25-15-8-5-7-14(10-15)20(21,22)23/h3-11,27H,1-2H3,(H,25,29)(H,26,28)/b16-13-,24-11+

InChIKey

KXBMIUWOMPGEGJ-XTLSXEPUSA-N

Compound name

(Z)-3-hydroxy-N-(2-methylphenyl)-2-[(E)-[3-(trifluoromethyl)phenyl]carbamothioyliminomethyl]but-2-enamide

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]+	422.11446	196.1
[M+Na]+	444.09640	199.8
[M-H]-	420.09990	197.9
[M+NH4]+	439.14100	205.2
[M+K]+	460.07034	193.7
[M+H-H2O]+	404.10444	184.8
[M+HCOO]-	466.10538	208.4
[M+CH3COO]-	480.12103	229.8
[M+Na-2H]-	442.08185	193.6
[M]+	421.10663	191.4
[M]-	421.10773	191.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.11446

196.1

[M+Na]+

444.09640

199.8

[M-H]-

420.09990

197.9

[M+NH4]+

439.14100

205.2

[M+K]+

460.07034

193.7

[M+H-H2O]+

404.10444

184.8

[M+HCOO]-

466.10538

208.4

[M+CH3COO]-

480.12103

229.8

[M+Na-2H]-

442.08185

193.6

[M]+

421.10663

191.4

[M]-

421.10773

191.4

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

Nsc658898

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe