PubChemLite - 585549-56-0 (C20H19F2N3O2S2)

Structural Information

Molecular Formula

SMILES

CCN1C(=O)C2=C(N=C1SCC(=O)NC3=C(C=C(C=C3)F)F)SC4=C2CCCC4

InChI

InChI=1S/C20H19F2N3O2S2/c1-2-25-19(27)17-12-5-3-4-6-15(12)29-18(17)24-20(25)28-10-16(26)23-14-8-7-11(21)9-13(14)22/h7-9H,2-6,10H2,1H3,(H,23,26)

InChIKey

OJUKGEQWZNLRPI-UHFFFAOYSA-N

Compound name

N-(2,4-difluorophenyl)-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]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]+	436.09596	194.2
[M+Na]+	458.07790	204.7
[M-H]-	434.08140	197.4
[M+NH4]+	453.12250	206.1
[M+K]+	474.05184	196.3
[M+H-H2O]+	418.08594	185.3
[M+HCOO]-	480.08688	201.3
[M+CH3COO]-	494.10253	202.7
[M+Na-2H]-	456.06335	193.1
[M]+	435.08813	197.8
[M]-	435.08923	197.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.09596

194.2

[M+Na]+

458.07790

204.7

[M-H]-

434.08140

197.4

[M+NH4]+

453.12250

206.1

[M+K]+

474.05184

196.3

[M+H-H2O]+

418.08594

185.3

[M+HCOO]-

480.08688

201.3

[M+CH3COO]-

494.10253

202.7

[M+Na-2H]-

456.06335

193.1

[M]+

435.08813

197.8

[M]-

435.08923

197.8

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

585549-56-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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