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 151.1
[M+Na]+ 282.99702 164.8
[M-H]- 259.00052 155.1
[M+NH4]+ 278.04162 168.4
[M+K]+ 298.97096 156.0
[M+H-H2O]+ 243.00506 145.9
[M+HCOO]- 305.00600 163.2
[M+CH3COO]- 319.02165 163.7
[M+Na-2H]- 280.98247 153.8
[M]+ 260.00725 153.0
[M]- 260.00835 153.0
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.