CID 135978502

94171-09-2

Structural Information

Molecular Formula
C7H9ClN2O
SMILES
CCC1=NC(=CC(=O)N1)CCl
InChI
InChI=1S/C7H9ClN2O/c1-2-6-9-5(4-8)3-7(11)10-6/h3H,2,4H2,1H3,(H,9,10,11)
InChIKey
BXKRSSOYUYDMSF-UHFFFAOYSA-N
Compound name
4-(chloromethyl)-2-ethyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

172.04034 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.04762 131.5
[M+Na]+ 195.02956 142.3
[M-H]- 171.03306 131.5
[M+NH4]+ 190.07416 149.9
[M+K]+ 211.00350 137.7
[M+H-H2O]+ 155.03760 125.7
[M+HCOO]- 217.03854 148.4
[M+CH3COO]- 231.05419 175.4
[M+Na-2H]- 193.01501 138.5
[M]+ 172.03979 133.1
[M]- 172.04089 133.1
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.