CID 565600

4-acetylimidazole

Structural Information

Molecular Formula
C5H6N2O
SMILES
CC(=O)C1=CN=CN1
InChI
InChI=1S/C5H6N2O/c1-4(8)5-2-6-3-7-5/h2-3H,1H3,(H,6,7)
InChIKey
TUFOJIVMBHBZRQ-UHFFFAOYSA-N
Compound name
1-(1H-imidazol-5-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

436
Patents

110.04801 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 111.05529 120.6
[M+Na]+ 133.03723 131.5
[M+NH4]+ 128.08183 128.1
[M+K]+ 149.01117 128.6
[M-H]- 109.04073 119.9
[M+Na-2H]- 131.02268 125.9
[M]+ 110.04746 121.6
[M]- 110.04856 121.6
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