CID 3020216

1-(1,2-dihydro-3-pyridyl)ethan-1-one hydrochloride

Structural Information

Molecular Formula
C7H9NO
SMILES
CC(=O)C1=CC=CNC1
InChI
InChI=1S/C7H9NO/c1-6(9)7-3-2-4-8-5-7/h2-4,8H,5H2,1H3
InChIKey
IFTPGDJJAQOORP-UHFFFAOYSA-N
Compound name
1-(1,2-dihydropyridin-3-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

123.06841 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 124.075686 123.9
[M+Na]+ 146.057628 130.7
[M-H]- 122.061134 124.6
[M+NH4]+ 141.102233 143.9
[M+K]+ 162.031568 129.0
[M+H-H2O]+ 106.065670 118.1
[M+HCOO]- 168.066611 144.3
[M+CH3COO]- 182.082261 167.5
[M+Na-2H]- 144.043076 130.5
[M]+ 123.06786142 120.3
[M]- 123.06895858 120.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe