PubChemLite - Nsc671142 (C29H22N2O6S2)

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=C(C=C5)OC

InChI

InChI=1S/C29H22N2O6S2/c1-3-36-28(34)24-23(37-27(33)18-14-16-21(35-2)17-15-18)22-25(32)30(19-10-6-4-7-11-19)29(38)31(26(22)39-24)20-12-8-5-9-13-20/h4-17H,3H2,1-2H3

InChIKey

YZUXLGUFUCNNCT-UHFFFAOYSA-N

Compound name

ethyl 5-(4-methoxybenzoyl)oxy-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]+	559.09918	232.7
[M+Na]+	581.08112	242.3
[M-H]-	557.08462	244.4
[M+NH4]+	576.12572	237.5
[M+K]+	597.05506	235.5
[M+H-H2O]+	541.08916	222.8
[M+HCOO]-	603.09010	243.3
[M+CH3COO]-	617.10575	240.1
[M+Na-2H]-	579.06657	230.2
[M]+	558.09135	243.1
[M]-	558.09245	243.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.09918

232.7

[M+Na]+

581.08112

242.3

[M-H]-

557.08462

244.4

[M+NH4]+

576.12572

237.5

[M+K]+

597.05506

235.5

[M+H-H2O]+

541.08916

222.8

[M+HCOO]-

603.09010

243.3

[M+CH3COO]-

617.10575

240.1

[M+Na-2H]-

579.06657

230.2

[M]+

558.09135

243.1

[M]-

558.09245

243.1

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

Nsc671142

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe