CID 135464838

6-(chloromethyl)-2-methylpyrimidin-4-ol

Structural Information

Molecular Formula
C6H7ClN2O
SMILES
CC1=NC(=CC(=O)N1)CCl
InChI
InChI=1S/C6H7ClN2O/c1-4-8-5(3-7)2-6(10)9-4/h2H,3H2,1H3,(H,8,9,10)
InChIKey
BMLCQHXPAJVVJH-UHFFFAOYSA-N
Compound name
4-(chloromethyl)-2-methyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

30
Patents

158.02469 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.031966 126.9
[M+Na]+ 181.013908 138.1
[M-H]- 157.017414 127.0
[M+NH4]+ 176.058513 145.8
[M+K]+ 196.987848 133.8
[M+H-H2O]+ 141.021950 121.3
[M+HCOO]- 203.022891 144.1
[M+CH3COO]- 217.038541 172.3
[M+Na-2H]- 178.999356 134.4
[M]+ 158.02414142 128.1
[M]- 158.02523858 128.1
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