CID 78775

5096-13-9

Structural Information

Molecular Formula
C13H13N2O
SMILES
C1=CC=C(C=C1)C[N+]2=CC=CC(=C2)C(=O)N
InChI
InChI=1S/C13H12N2O/c14-13(16)12-7-4-8-15(10-12)9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H-,14,16)/p+1
InChIKey
GPBSRPLIMMWMQS-UHFFFAOYSA-O
Compound name
1-benzylpyridin-1-ium-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

75
Patents

213.10278 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.11006 145.2
[M+Na]+ 236.09200 161.3
[M+NH4]+ 231.13660 154.8
[M+K]+ 252.06594 154.7
[M-H]- 212.09550 151.5
[M+Na-2H]- 234.07745 156.0
[M]+ 213.10223 149.7
[M]- 213.10333 149.7
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