CID 383094

Nsc671138

Structural Information

Molecular Formula
C25H16N2O5S2
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=CO5
InChI
InChI=1S/C25H16N2O5S2/c1-15(28)21-20(32-24(30)18-13-8-14-31-18)19-22(29)26(16-9-4-2-5-10-16)25(33)27(23(19)34-21)17-11-6-3-7-12-17/h2-14H,1H3
InChIKey
CATFQSLDJQMAHG-UHFFFAOYSA-N
Compound name
(6-acetyl-4-oxo-1,3-diphenyl-2-sulfanylidenethieno[2,3-d]pyrimidin-5-yl) furan-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.05005 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.05733 215.8
[M+Na]+ 511.03927 228.1
[M-H]- 487.04277 229.9
[M+NH4]+ 506.08387 224.8
[M+K]+ 527.01321 222.7
[M+H-H2O]+ 471.04731 209.3
[M+HCOO]- 533.04825 228.6
[M+CH3COO]- 547.06390 226.0
[M+Na-2H]- 509.02472 212.3
[M]+ 488.04950 225.8
[M]- 488.05060 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.