CID 383088

Nsc671132

Structural Information

Molecular Formula
C24H13N3O3S3
SMILES
C1=CC=C(C=C1)N2C3=C(C(=C(S3)C#N)OC(=O)C4=CC=CS4)C(=O)N(C2=S)C5=CC=CC=C5
InChI
InChI=1S/C24H13N3O3S3/c25-14-18-20(30-23(29)17-12-7-13-32-17)19-21(28)26(15-8-3-1-4-9-15)24(31)27(22(19)33-18)16-10-5-2-6-11-16/h1-13H
InChIKey
QOVAEVHNKFJWQC-UHFFFAOYSA-N
Compound name
(6-cyano-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

2
References

0
Patents

487.0119 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.01918 233.1
[M+Na]+ 510.00112 249.2
[M-H]- 486.00462 243.1
[M+NH4]+ 505.04572 242.7
[M+K]+ 525.97506 238.4
[M+H-H2O]+ 470.00916 220.8
[M+HCOO]- 532.01010 238.8
[M+CH3COO]- 546.02575 240.3
[M+Na-2H]- 507.98657 228.8
[M]+ 487.01135 234.6
[M]- 487.01245 234.6
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.