PubChemLite - 3-(4-methoxyphenyl)-2-{[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3h)-one (C26H24N2O4S2)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC(=O)C4=CC(=CC=C4)OC)SC5=C3CCCC5

InChI

InChI=1S/C26H24N2O4S2/c1-31-18-12-10-17(11-13-18)28-25(30)23-20-8-3-4-9-22(20)34-24(23)27-26(28)33-15-21(29)16-6-5-7-19(14-16)32-2/h5-7,10-14H,3-4,8-9,15H2,1-2H3

InChIKey

QJMBDFVNGIKMRU-UHFFFAOYSA-N

Compound name

3-(4-methoxyphenyl)-2-[2-(3-methoxyphenyl)-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]+	493.12502	214.5
[M+Na]+	515.10696	223.6
[M-H]-	491.11046	223.0
[M+NH4]+	510.15156	223.5
[M+K]+	531.08090	216.5
[M+H-H2O]+	475.11500	205.9
[M+HCOO]-	537.11594	222.5
[M+CH3COO]-	551.13159	222.4
[M+Na-2H]-	513.09241	213.5
[M]+	492.11719	222.3
[M]-	492.11829	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.12502

214.5

[M+Na]+

515.10696

223.6

[M-H]-

491.11046

223.0

[M+NH4]+

510.15156

223.5

[M+K]+

531.08090

216.5

[M+H-H2O]+

475.11500

205.9

[M+HCOO]-

537.11594

222.5

[M+CH3COO]-

551.13159

222.4

[M+Na-2H]-

513.09241

213.5

[M]+

492.11719

222.3

[M]-

492.11829

222.3

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-{[2-(3-methoxyphenyl)-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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