CID 80552

(4-pyridyl)acetone

Structural Information

Molecular Formula
C8H9NO
SMILES
CC(=O)CC1=CC=NC=C1
InChI
InChI=1S/C8H9NO/c1-7(10)6-8-2-4-9-5-3-8/h2-5H,6H2,1H3
InChIKey
ILRVKOYYFFNXDB-UHFFFAOYSA-N
Compound name
1-pyridin-4-ylpropan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

524
Patents

135.06842 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 136.07570 126.8
[M+Na]+ 158.05764 140.0
[M+NH4]+ 153.10224 135.4
[M+K]+ 174.03158 133.6
[M-H]- 134.06114 128.4
[M+Na-2H]- 156.04309 134.5
[M]+ 135.06787 129.1
[M]- 135.06897 129.1
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