PubChemLite - 2-{[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl}-3-(4-methylphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3h)-one (C25H21FN2O2S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC(=O)C4=CC=C(C=C4)F)SC5=C3CCCC5

InChI

InChI=1S/C25H21FN2O2S2/c1-15-6-12-18(13-7-15)28-24(30)22-19-4-2-3-5-21(19)32-23(22)27-25(28)31-14-20(29)16-8-10-17(26)11-9-16/h6-13H,2-5,14H2,1H3

InChIKey

HSRYKUGEVUTJKJ-UHFFFAOYSA-N

Compound name

2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

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]+	465.11012	206.8
[M+Na]+	487.09206	217.4
[M-H]-	463.09556	214.3
[M+NH4]+	482.13666	217.3
[M+K]+	503.06600	208.4
[M+H-H2O]+	447.10010	197.6
[M+HCOO]-	509.10104	213.9
[M+CH3COO]-	523.11669	215.1
[M+Na-2H]-	485.07751	204.9
[M]+	464.10229	211.0
[M]-	464.10339	211.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.11012

206.8

[M+Na]+

487.09206

217.4

[M-H]-

463.09556

214.3

[M+NH4]+

482.13666

217.3

[M+K]+

503.06600

208.4

[M+H-H2O]+

447.10010

197.6

[M+HCOO]-

509.10104

213.9

[M+CH3COO]-

523.11669

215.1

[M+Na-2H]-

485.07751

204.9

[M]+

464.10229

211.0

[M]-

464.10339

211.0

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

2-{[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl}-3-(4-methylphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3h)-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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