CID 383090

Nsc671134

Structural Information

Molecular Formula
C27H18N2O4S2
SMILES
CC(=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/C27H18N2O4S2/c1-17(30)23-22(33-26(32)18-11-5-2-6-12-18)21-24(31)28(19-13-7-3-8-14-19)27(34)29(25(21)35-23)20-15-9-4-10-16-20/h2-16H,1H3
InChIKey
USYGJPYRCPTZKE-UHFFFAOYSA-N
Compound name
(6-acetyl-4-oxo-1,3-diphenyl-2-sulfanylidenethieno[2,3-d]pyrimidin-5-yl) benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

498.0708 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.07808 218.7
[M+Na]+ 521.06002 229.7
[M-H]- 497.06352 230.6
[M+NH4]+ 516.10462 226.1
[M+K]+ 537.03396 221.3
[M+H-H2O]+ 481.06806 209.5
[M+HCOO]- 543.06900 229.9
[M+CH3COO]- 557.08465 227.3
[M+Na-2H]- 519.04547 216.9
[M]+ 498.07025 225.8
[M]- 498.07135 225.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.