PubChemLite - 3-(4-chlorophenyl)-2-{[2-(4-methylphenyl)-2-oxoethyl]sulfanyl}-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)C(=O)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2C5=CC=C(C=C5)Cl

InChI

InChI=1S/C25H21ClN2O2S2/c1-15-6-8-16(9-7-15)20(29)14-31-25-27-23-22(19-4-2-3-5-21(19)32-23)24(30)28(25)18-12-10-17(26)11-13-18/h6-13H,2-5,14H2,1H3

InChIKey

KOMMVGOKHXEZTA-UHFFFAOYSA-N

Compound name

3-(4-chlorophenyl)-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-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	209.9
[M+Na]+	503.06252	221.0
[M-H]-	479.06602	218.8
[M+NH4]+	498.10712	220.9
[M+K]+	519.03646	211.9
[M+H-H2O]+	463.07056	202.3
[M+HCOO]-	525.07150	213.7
[M+CH3COO]-	539.08715	218.5
[M+Na-2H]-	501.04797	208.3
[M]+	480.07275	217.2
[M]-	480.07385	217.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.08058

209.9

[M+Na]+

503.06252

221.0

[M-H]-

479.06602

218.8

[M+NH4]+

498.10712

220.9

[M+K]+

519.03646

211.9

[M+H-H2O]+

463.07056

202.3

[M+HCOO]-

525.07150

213.7

[M+CH3COO]-

539.08715

218.5

[M+Na-2H]-

501.04797

208.3

[M]+

480.07275

217.2

[M]-

480.07385

217.2

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

3-(4-chlorophenyl)-2-{[2-(4-methylphenyl)-2-oxoethyl]sulfanyl}-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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