CID 2374177

2-(chloromethyl)-5-phenyl-3h,4h-thieno[2,3-d]pyrimidin-4-one

Structural Information

Molecular Formula
C13H9ClN2OS
SMILES
C1=CC=C(C=C1)C2=CSC3=C2C(=O)NC(=N3)CCl
InChI
InChI=1S/C13H9ClN2OS/c14-6-10-15-12(17)11-9(7-18-13(11)16-10)8-4-2-1-3-5-8/h1-5,7H,6H2,(H,15,16,17)
InChIKey
AXYRETOKOZYAQM-UHFFFAOYSA-N
Compound name
2-(chloromethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

29
Patents

276.01242 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.01970 156.6
[M+Na]+ 299.00164 170.1
[M-H]- 275.00514 161.8
[M+NH4]+ 294.04624 174.4
[M+K]+ 314.97558 162.4
[M+H-H2O]+ 259.00968 150.3
[M+HCOO]- 321.01062 170.2
[M+CH3COO]- 335.02627 169.7
[M+Na-2H]- 296.98709 160.4
[M]+ 276.01187 162.0
[M]- 276.01297 162.0
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

patents stripe