PubChemLite - Nsc671144 (C26H18N2O6S2)

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=CO5

InChI

InChI=1S/C26H18N2O6S2/c1-2-32-25(31)21-20(34-24(30)18-14-9-15-33-18)19-22(29)27(16-10-5-3-6-11-16)26(35)28(23(19)36-21)17-12-7-4-8-13-17/h3-15H,2H2,1H3

InChIKey

CSRXZQOWDHSBJS-UHFFFAOYSA-N

Compound name

ethyl 5-(furan-2-carbonyloxy)-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]+	519.06788	222.6
[M+Na]+	541.04982	234.0
[M-H]-	517.05332	236.6
[M+NH4]+	536.09442	230.3
[M+K]+	557.02376	229.3
[M+H-H2O]+	501.05786	215.9
[M+HCOO]-	563.05880	235.3
[M+CH3COO]-	577.07445	232.2
[M+Na-2H]-	539.03527	219.2
[M]+	518.06005	234.0
[M]-	518.06115	234.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.06788

222.6

[M+Na]+

541.04982

234.0

[M-H]-

517.05332

236.6

[M+NH4]+

536.09442

230.3

[M+K]+

557.02376

229.3

[M+H-H2O]+

501.05786

215.9

[M+HCOO]-

563.05880

235.3

[M+CH3COO]-

577.07445

232.2

[M+Na-2H]-

539.03527

219.2

[M]+

518.06005

234.0

[M]-

518.06115

234.0

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

Nsc671144

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe