CID 80552

6304-16-1

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

594
Patents

135.06842 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 136.075696 125.7
[M+Na]+ 158.057638 133.6
[M-H]- 134.061144 128.0
[M+NH4]+ 153.102243 146.1
[M+K]+ 174.031578 132.3
[M+H-H2O]+ 118.065680 119.5
[M+HCOO]- 180.066621 148.8
[M+CH3COO]- 194.082271 172.9
[M+Na-2H]- 156.043086 133.4
[M]+ 135.06787142 125.9
[M]- 135.06896858 125.9
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