CID 2432626

132605-23-3

Structural Information

Molecular Formula
C13H10N2OS2
SMILES
CN1C(=O)C2=C(NC1=S)SC=C2C3=CC=CC=C3
InChI
InChI=1S/C13H10N2OS2/c1-15-12(16)10-9(8-5-3-2-4-6-8)7-18-11(10)14-13(15)17/h2-7H,1H3,(H,14,17)
InChIKey
ZHWXXZDMBRWWAN-UHFFFAOYSA-N
Compound name
3-methyl-5-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

274.02347 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.03075 155.9
[M+Na]+ 297.01269 170.3
[M-H]- 273.01619 161.4
[M+NH4]+ 292.05729 173.6
[M+K]+ 312.98663 162.1
[M+H-H2O]+ 257.02073 150.3
[M+HCOO]- 319.02167 169.0
[M+CH3COO]- 333.03732 169.0
[M+Na-2H]- 294.99814 157.6
[M]+ 274.02292 160.2
[M]- 274.02402 160.2
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

patents stripe