CID 383087

Nsc671131

Structural Information

Molecular Formula
C24H13N3O4S2
SMILES
C1=CC=C(C=C1)N2C3=C(C(=C(S3)C#N)OC(=O)C4=CC=CO4)C(=O)N(C2=S)C5=CC=CC=C5
InChI
InChI=1S/C24H13N3O4S2/c25-14-18-20(31-23(29)17-12-7-13-30-17)19-21(28)26(15-8-3-1-4-9-15)24(32)27(22(19)33-18)16-10-5-2-6-11-16/h1-13H
InChIKey
VNWBSKARDLRERB-UHFFFAOYSA-N
Compound name
(6-cyano-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

471.03476 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.04204 225.4
[M+Na]+ 494.02398 241.1
[M-H]- 470.02748 236.2
[M+NH4]+ 489.06858 233.9
[M+K]+ 509.99792 232.4
[M+H-H2O]+ 454.03202 211.6
[M+HCOO]- 516.03296 235.3
[M+CH3COO]- 530.04861 233.6
[M+Na-2H]- 492.00943 221.4
[M]+ 471.03421 228.2
[M]- 471.03531 228.2
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.