CID 135490253

2-(chloromethyl)-6-(4-chlorophenyl)-3h,4h-thieno[3,2-d]pyrimidin-4-one

Structural Information

Molecular Formula
C13H8Cl2N2OS
SMILES
C1=CC(=CC=C1C2=CC3=C(S2)C(=O)NC(=N3)CCl)Cl
InChI
InChI=1S/C13H8Cl2N2OS/c14-6-11-16-9-5-10(19-12(9)13(18)17-11)7-1-3-8(15)4-2-7/h1-5H,6H2,(H,16,17,18)
InChIKey
KXALOVOFOCKYSD-UHFFFAOYSA-N
Compound name
2-(chloromethyl)-6-(4-chlorophenyl)-3H-thieno[3,2-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

309.97345 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.98073 162.7
[M+Na]+ 332.96267 177.0
[M-H]- 308.96617 167.4
[M+NH4]+ 328.00727 179.7
[M+K]+ 348.93661 168.5
[M+H-H2O]+ 292.97071 156.9
[M+HCOO]- 354.97165 171.0
[M+CH3COO]- 368.98730 175.2
[M+Na-2H]- 330.94812 165.0
[M]+ 309.97290 169.4
[M]- 309.97400 169.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.