CID 199837

5096-12-8

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

19
Patents

212.10754 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.114816 149.1
[M+Na]+ 235.096758 156.5
[M-H]- 211.100264 154.8
[M+NH4]+ 230.141363 165.9
[M+K]+ 251.070698 147.4
[M+H-H2O]+ 195.104800 143.8
[M+HCOO]- 257.105741 171.3
[M+CH3COO]- 271.121391 181.1
[M+Na-2H]- 233.082206 157.4
[M]+ 212.10699142 147.9
[M]- 212.10808858 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