CID 136034041

18261-42-2

Structural Information

Molecular Formula
C5H5ClN2O
SMILES
CC1=C(N=CNC1=O)Cl
InChI
InChI=1S/C5H5ClN2O/c1-3-4(6)7-2-8-5(3)9/h2H,1H3,(H,7,8,9)
InChIKey
XZDABTAOUACVLS-UHFFFAOYSA-N
Compound name
4-chloro-5-methyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

144.00903 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.01631 122.3
[M+Na]+ 166.99825 133.9
[M-H]- 143.00175 122.6
[M+NH4]+ 162.04285 141.8
[M+K]+ 182.97219 129.9
[M+H-H2O]+ 127.00629 116.9
[M+HCOO]- 189.00723 139.8
[M+CH3COO]- 203.02288 169.3
[M+Na-2H]- 164.98370 130.3
[M]+ 144.00848 123.1
[M]- 144.00958 123.1
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

patents stripe