PubChemLite - Nsc671140 (C28H20N2O5S2)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(C2=C(S1)N(C(=S)N(C2=O)C3=CC=CC=C3)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5

InChI

InChI=1S/C28H20N2O5S2/c1-2-34-27(33)23-22(35-26(32)18-12-6-3-7-13-18)21-24(31)29(19-14-8-4-9-15-19)28(36)30(25(21)37-23)20-16-10-5-11-17-20/h3-17H,2H2,1H3

InChIKey

YLULRLPADPIIIF-UHFFFAOYSA-N

Compound name

ethyl 5-benzoyloxy-4-oxo-1,3-diphenyl-2-sulfanylidenethieno[2,3-d]pyrimidine-6-carboxylate

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]+	529.08864	225.8
[M+Na]+	551.07058	235.8
[M-H]-	527.07408	237.5
[M+NH4]+	546.11518	231.9
[M+K]+	567.04452	228.2
[M+H-H2O]+	511.07862	216.2
[M+HCOO]-	573.07956	236.8
[M+CH3COO]-	587.09521	233.8
[M+Na-2H]-	549.05603	224.0
[M]+	528.08081	234.4
[M]-	528.08191	234.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.08864

225.8

[M+Na]+

551.07058

235.8

[M-H]-

527.07408

237.5

[M+NH4]+

546.11518

231.9

[M+K]+

567.04452

228.2

[M+H-H2O]+

511.07862

216.2

[M+HCOO]-

573.07956

236.8

[M+CH3COO]-

587.09521

233.8

[M+Na-2H]-

549.05603

224.0

[M]+

528.08081

234.4

[M]-

528.08191

234.4

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

Nsc671140

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe