PubChemLite - 477330-71-5 (C25H22N2O4S2)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC4=CC=C(C=C4)C(=O)O)SC5=C3CCCC5

InChI

InChI=1S/C25H22N2O4S2/c1-31-18-12-10-17(11-13-18)27-23(28)21-19-4-2-3-5-20(19)33-22(21)26-25(27)32-14-15-6-8-16(9-7-15)24(29)30/h6-13H,2-5,14H2,1H3,(H,29,30)

InChIKey

TWUHBIHMYOADRI-UHFFFAOYSA-N

Compound name

4-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoic acid

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]+	479.10938	209.0
[M+Na]+	501.09132	218.2
[M-H]-	477.09482	216.5
[M+NH4]+	496.13592	218.0
[M+K]+	517.06526	210.6
[M+H-H2O]+	461.09936	201.1
[M+HCOO]-	523.10030	216.1
[M+CH3COO]-	537.11595	216.9
[M+Na-2H]-	499.07677	208.5
[M]+	478.10155	215.0
[M]-	478.10265	215.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.10938

209.0

[M+Na]+

501.09132

218.2

[M-H]-

477.09482

216.5

[M+NH4]+

496.13592

218.0

[M+K]+

517.06526

210.6

[M+H-H2O]+

461.09936

201.1

[M+HCOO]-

523.10030

216.1

[M+CH3COO]-

537.11595

216.9

[M+Na-2H]-

499.07677

208.5

[M]+

478.10155

215.0

[M]-

478.10265

215.0

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

477330-71-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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