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]+ 173.047616 131.5
[M+Na]+ 195.029558 142.3
[M-H]- 171.033064 131.5
[M+NH4]+ 190.074163 149.9
[M+K]+ 211.003498 137.7
[M+H-H2O]+ 155.037600 125.7
[M+HCOO]- 217.038541 148.4
[M+CH3COO]- 231.054191 175.4
[M+Na-2H]- 193.015006 138.5
[M]+ 172.03979142 133.1
[M]- 172.04088858 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.