CID 9589

3-acetylpyridine

Structural Information

Molecular Formula
C7H7NO
SMILES
CC(=O)C1=CN=CC=C1
InChI
InChI=1S/C7H7NO/c1-6(9)7-3-2-4-8-5-7/h2-5H,1H3
InChIKey
WEGYGNROSJDEIW-UHFFFAOYSA-N
Compound name
1-pyridin-3-ylethanone
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

268
References

6535
Patents

121.052765 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 122.06004 121.0
[M+Na]+ 144.04198 129.3
[M-H]- 120.04549 123.5
[M+NH4]+ 139.08659 142.0
[M+K]+ 160.01592 128.3
[M+H-H2O]+ 104.05002 115.0
[M+HCOO]- 166.05097 144.4
[M+CH3COO]- 180.06662 169.9
[M+Na-2H]- 142.02743 129.3
[M]+ 121.05222 120.8
[M]- 121.05331 120.8
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