CID 84650482

1-(5-chloropyrimidin-4-yl)ethan-1-one

Structural Information

Molecular Formula
C6H5ClN2O
SMILES
CC(=O)C1=NC=NC=C1Cl
InChI
InChI=1S/C6H5ClN2O/c1-4(10)6-5(7)2-8-3-9-6/h2-3H,1H3
InChIKey
FELGWROPCDFJEL-UHFFFAOYSA-N
Compound name
1-(5-chloropyrimidin-4-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

156.00903 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.01631 126.9
[M+Na]+ 178.99825 141.5
[M+NH4]+ 174.04285 135.3
[M+K]+ 194.97219 135.2
[M-H]- 155.00175 127.8
[M+Na-2H]- 176.98370 134.6
[M]+ 156.00848 129.5
[M]- 156.00958 129.5
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.