PubChemLite - 573669-57-5 (C21H22FN3O2S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H22FN3O2S2/c1-3-25-20(27)18-14-6-4-5-7-16(14)29-19(18)24-21(25)28-11-17(26)23-13-9-8-12(2)15(22)10-13/h8-10H,3-7,11H2,1-2H3,(H,23,26)

InChIKey

TVEJCVHDVOFITR-UHFFFAOYSA-N

Compound name

2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-fluoro-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]+	432.12102	196.3
[M+Na]+	454.10296	206.3
[M-H]-	430.10646	200.7
[M+NH4]+	449.14756	208.5
[M+K]+	470.07690	198.2
[M+H-H2O]+	414.11100	188.2
[M+HCOO]-	476.11194	204.0
[M+CH3COO]-	490.12759	205.0
[M+Na-2H]-	452.08841	195.2
[M]+	431.11319	201.1
[M]-	431.11429	201.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.12102

196.3

[M+Na]+

454.10296

206.3

[M-H]-

430.10646

200.7

[M+NH4]+

449.14756

208.5

[M+K]+

470.07690

198.2

[M+H-H2O]+

414.11100

188.2

[M+HCOO]-

476.11194

204.0

[M+CH3COO]-

490.12759

205.0

[M+Na-2H]-

452.08841

195.2

[M]+

431.11319

201.1

[M]-

431.11429

201.1

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

573669-57-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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