CID 3734227

2-(1-chloroethyl)-5-(thiophen-2-yl)-3h,4h-thieno[2,3-d]pyrimidin-4-one

Structural Information

Molecular Formula
C12H9ClN2OS2
SMILES
CC(C1=NC2=C(C(=CS2)C3=CC=CS3)C(=O)N1)Cl
InChI
InChI=1S/C12H9ClN2OS2/c1-6(13)10-14-11(16)9-7(5-18-12(9)15-10)8-3-2-4-17-8/h2-6H,1H3,(H,14,15,16)
InChIKey
AKCGLKHQCNFVEQ-UHFFFAOYSA-N
Compound name
2-(1-chloroethyl)-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.9845 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.99178 161.5
[M+Na]+ 318.97372 175.6
[M+NH4]+ 314.01832 170.9
[M+K]+ 334.94766 167.7
[M-H]- 294.97722 164.7
[M+Na-2H]- 316.95917 167.2
[M]+ 295.98395 165.6
[M]- 295.98505 165.6
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.