CID 76136

2876-13-3

Structural Information

Molecular Formula
C12H12N
SMILES
C1=CC=C(C=C1)C[N+]2=CC=CC=C2
InChI
InChI=1S/C12H12N/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1-10H,11H2/q+1
InChIKey
NDZFNTHGIIQMQI-UHFFFAOYSA-N
Compound name
1-benzylpyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

28
References

3563
Patents

170.09697 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.10425 137.5
[M+Na]+ 193.08619 144.9
[M-H]- 169.08969 142.9
[M+NH4]+ 188.13079 155.9
[M+K]+ 209.06013 135.9
[M+H-H2O]+ 153.09423 132.5
[M+HCOO]- 215.09517 160.9
[M+CH3COO]- 229.11082 172.5
[M+Na-2H]- 191.07164 148.8
[M]+ 170.09642 135.2
[M]- 170.09752 135.2
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