PubChemLite - 3-(4-methoxyphenyl)-2-[(4-nitrobenzyl)sulfanyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3h)-one (C24H21N3O4S2)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC4=CC=C(C=C4)[N+](=O)[O-])SC5=C3CCCC5

InChI

InChI=1S/C24H21N3O4S2/c1-31-18-12-10-16(11-13-18)26-23(28)21-19-4-2-3-5-20(19)33-22(21)25-24(26)32-14-15-6-8-17(9-7-15)27(29)30/h6-13H,2-5,14H2,1H3

InChIKey

NOSARAPDTTWNTC-UHFFFAOYSA-N

Compound name

3-(4-methoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-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]+	480.10463	208.7
[M+Na]+	502.08657	215.7
[M-H]-	478.09007	217.1
[M+NH4]+	497.13117	216.9
[M+K]+	518.06051	204.2
[M+H-H2O]+	462.09461	203.7
[M+HCOO]-	524.09555	218.3
[M+CH3COO]-	538.11120	228.2
[M+Na-2H]-	500.07202	212.0
[M]+	479.09680	211.6
[M]-	479.09790	211.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.10463

208.7

[M+Na]+

502.08657

215.7

[M-H]-

478.09007

217.1

[M+NH4]+

497.13117

216.9

[M+K]+

518.06051

204.2

[M+H-H2O]+

462.09461

203.7

[M+HCOO]-

524.09555

218.3

[M+CH3COO]-

538.11120

228.2

[M+Na-2H]-

500.07202

212.0

[M]+

479.09680

211.6

[M]-

479.09790

211.6

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

3-(4-methoxyphenyl)-2-[(4-nitrobenzyl)sulfanyl]-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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