PubChemLite - 2-{[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl}-3-(4-methylphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3h)-one (C25H21ClN2O2S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC(=O)C4=CC=CC=C4Cl)SC5=C3CCCC5

InChI

InChI=1S/C25H21ClN2O2S2/c1-15-10-12-16(13-11-15)28-24(30)22-18-7-3-5-9-21(18)32-23(22)27-25(28)31-14-20(29)17-6-2-4-8-19(17)26/h2,4,6,8,10-13H,3,5,7,9,14H2,1H3

InChIKey

VQRXQHXPSONSBS-UHFFFAOYSA-N

Compound name

2-[2-(2-chlorophenyl)-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]+	481.08058	207.3
[M+Na]+	503.06252	225.0
[M+NH4]+	498.10712	216.7
[M+K]+	519.03646	212.3
[M-H]-	479.06602	214.4
[M+Na-2H]-	501.04797	215.6
[M]+	480.07275	213.4
[M]-	480.07385	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.08058

207.3

[M+Na]+

503.06252

225.0

[M+NH4]+

498.10712

216.7

[M+K]+

519.03646

212.3

[M-H]-

479.06602

214.4

[M+Na-2H]-

501.04797

215.6

[M]+

480.07275

213.4

[M]-

480.07385

213.4

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

2-{[2-(2-chlorophenyl)-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

Literature stripe

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