CID 711098

132605-28-8

Structural Information

Molecular Formula
C14H12N2OS2
SMILES
CCN1C(=O)C2=C(NC1=S)SC=C2C3=CC=CC=C3
InChI
InChI=1S/C14H12N2OS2/c1-2-16-13(17)11-10(9-6-4-3-5-7-9)8-19-12(11)15-14(16)18/h3-8H,2H2,1H3,(H,15,18)
InChIKey
KJXBXAGTUNSNBE-UHFFFAOYSA-N
Compound name
3-ethyl-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

288.0391 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.04638 160.1
[M+Na]+ 311.02832 174.0
[M-H]- 287.03182 165.4
[M+NH4]+ 306.07292 177.2
[M+K]+ 327.00226 165.6
[M+H-H2O]+ 271.03636 154.3
[M+HCOO]- 333.03730 172.8
[M+CH3COO]- 347.05295 172.7
[M+Na-2H]- 309.01377 161.4
[M]+ 288.03855 164.7
[M]- 288.03965 164.7
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.