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 161.6
[M+Na]+ 318.97372 175.7
[M-H]- 294.97722 167.6
[M+NH4]+ 314.01832 181.1
[M+K]+ 334.94766 168.8
[M+H-H2O]+ 278.98176 157.6
[M+HCOO]- 340.98270 170.3
[M+CH3COO]- 354.99835 174.6
[M+Na-2H]- 316.95917 160.3
[M]+ 295.98395 168.4
[M]- 295.98505 168.4
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.