CID 383095

Nsc671139

Structural Information

Molecular Formula
C25H16N2O4S3
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=CS5
InChI
InChI=1S/C25H16N2O4S3/c1-15(28)21-20(31-24(30)18-13-8-14-33-18)19-22(29)26(16-9-4-2-5-10-16)25(32)27(23(19)34-21)17-11-6-3-7-12-17/h2-14H,1H3
InChIKey
MNHVDDXXLJPKJY-UHFFFAOYSA-N
Compound name
(6-acetyl-4-oxo-1,3-diphenyl-2-sulfanylidenethieno[2,3-d]pyrimidin-5-yl) thiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

504.02722 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.03450 219.0
[M+Na]+ 527.01644 231.6
[M-H]- 503.01994 231.3
[M+NH4]+ 522.06104 229.0
[M+K]+ 542.99038 223.2
[M+H-H2O]+ 487.02448 213.6
[M+HCOO]- 549.02542 227.2
[M+CH3COO]- 563.04107 228.1
[M+Na-2H]- 525.00189 215.7
[M]+ 504.02667 227.1
[M]- 504.02777 227.1
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.