CID 700913

294653-45-5

Structural Information

Molecular Formula
C12H8N2OS2
SMILES
C1=CC=C(C=C1)C2=CSC3=C2C(=O)NC(=S)N3
InChI
InChI=1S/C12H8N2OS2/c15-10-9-8(7-4-2-1-3-5-7)6-17-11(9)14-12(16)13-10/h1-6H,(H2,13,14,15,16)
InChIKey
KDJLLIJKLJMQID-UHFFFAOYSA-N
Compound name
5-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.0078 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.01508 151.7
[M+Na]+ 282.99702 166.9
[M+NH4]+ 278.04162 160.7
[M+K]+ 298.97096 157.1
[M-H]- 259.00052 155.2
[M+Na-2H]- 280.98247 159.0
[M]+ 260.00725 155.9
[M]- 260.00835 155.9
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.