CID 199837

3-acetyl-1-benzylpyridinium chloride

Structural Information

Molecular Formula
C14H14NO
SMILES
CC(=O)C1=C[N+](=CC=C1)CC2=CC=CC=C2
InChI
InChI=1S/C14H14NO/c1-12(16)14-8-5-9-15(11-14)10-13-6-3-2-4-7-13/h2-9,11H,10H2,1H3/q+1
InChIKey
AZRPGYHDNLNRGH-UHFFFAOYSA-N
Compound name
1-(1-benzylpyridin-1-ium-3-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

212.10754 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.11482 149.1
[M+Na]+ 235.09676 156.5
[M-H]- 211.10026 154.8
[M+NH4]+ 230.14136 165.9
[M+K]+ 251.07070 147.4
[M+H-H2O]+ 195.10480 143.8
[M+HCOO]- 257.10574 171.3
[M+CH3COO]- 271.12139 181.1
[M+Na-2H]- 233.08221 157.4
[M]+ 212.10699 147.9
[M]- 212.10809 147.9
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