CID 72214247

1-(6-chloropyrimidin-4-yl)ethanone

Structural Information

Molecular Formula
C6H5ClN2O
SMILES
CC(=O)C1=CC(=NC=N1)Cl
InChI
InChI=1S/C6H5ClN2O/c1-4(10)5-2-6(7)9-3-8-5/h2-3H,1H3
InChIKey
QVHIQLLZSWXCBL-UHFFFAOYSA-N
Compound name
1-(6-chloropyrimidin-4-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

156.00903 Da
Monoisotopic Mass

1.2
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

patents stripe