CID 572308

5-acetylpyrimidine

Structural Information

Molecular Formula
C6H6N2O
SMILES
CC(=O)C1=CN=CN=C1
InChI
InChI=1S/C6H6N2O/c1-5(9)6-2-7-4-8-3-6/h2-4H,1H3
InChIKey
COTYNDRSENVEFI-UHFFFAOYSA-N
Compound name
1-pyrimidin-5-ylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

395
Patents

122.04801 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 123.05529 122.2
[M+Na]+ 145.03723 135.5
[M+NH4]+ 140.08183 130.3
[M+K]+ 161.01117 129.8
[M-H]- 121.04073 123.0
[M+Na-2H]- 143.02268 129.9
[M]+ 122.04746 124.2
[M]- 122.04856 124.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe