CID 136258658

2-(1-chloroethyl)-6-methylpyrimidin-4-ol

Structural Information

Molecular Formula
C7H9ClN2O
SMILES
CC1=CC(=O)NC(=N1)C(C)Cl
InChI
InChI=1S/C7H9ClN2O/c1-4-3-6(11)10-7(9-4)5(2)8/h3,5H,1-2H3,(H,9,10,11)
InChIKey
DKGCWHLFPSBYOA-UHFFFAOYSA-N
Compound name
2-(1-chloroethyl)-4-methyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

172.04034 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.04762 131.2
[M+Na]+ 195.02956 141.7
[M-H]- 171.03306 131.3
[M+NH4]+ 190.07416 149.5
[M+K]+ 211.00350 137.6
[M+H-H2O]+ 155.03760 125.5
[M+HCOO]- 217.03854 147.1
[M+CH3COO]- 231.05419 176.2
[M+Na-2H]- 193.01501 137.0
[M]+ 172.03979 132.2
[M]- 172.04089 132.2
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.