PubChemLite - 577697-19-9 (C19H17ClF3N3O2S2)

Structural Information

Molecular Formula

SMILES

CCN1C(=O)C2=C(N=C1SCC(=O)NC3=C(C=CC(=C3)C(F)(F)F)Cl)SC(=C2C)C

InChI

InChI=1S/C19H17ClF3N3O2S2/c1-4-26-17(28)15-9(2)10(3)30-16(15)25-18(26)29-8-14(27)24-13-7-11(19(21,22)23)5-6-12(13)20/h5-7H,4,8H2,1-3H3,(H,24,27)

InChIKey

YJLMIZGUOMGTPS-UHFFFAOYSA-N

Compound name

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide

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]+	476.04756	202.4
[M+Na]+	498.02950	215.2
[M-H]-	474.03300	204.9
[M+NH4]+	493.07410	213.3
[M+K]+	514.00344	206.0
[M+H-H2O]+	458.03754	193.7
[M+HCOO]-	520.03848	205.5
[M+CH3COO]-	534.05413	233.9
[M+Na-2H]-	496.01495	199.6
[M]+	475.03973	209.9
[M]-	475.04083	209.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.04756

202.4

[M+Na]+

498.02950

215.2

[M-H]-

474.03300

204.9

[M+NH4]+

493.07410

213.3

[M+K]+

514.00344

206.0

[M+H-H2O]+

458.03754

193.7

[M+HCOO]-

520.03848

205.5

[M+CH3COO]-

534.05413

233.9

[M+Na-2H]-

496.01495

199.6

[M]+

475.03973

209.9

[M]-

475.04083

209.9

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

577697-19-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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