CID 14921974

Dtxsid301338700

Structural Information

Molecular Formula
C14H16N
SMILES
CC1=CC(=C[N+](=C1)CC2=CC=CC=C2)C
InChI
InChI=1S/C14H16N/c1-12-8-13(2)10-15(9-12)11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3/q+1
InChIKey
SIZUXGCKWBAZFG-UHFFFAOYSA-N
Compound name
1-benzyl-3,5-dimethylpyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

198.12828 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.13556 146.1
[M+Na]+ 221.11750 154.5
[M-H]- 197.12100 152.0
[M+NH4]+ 216.16210 164.0
[M+K]+ 237.09144 145.1
[M+H-H2O]+ 181.12554 141.1
[M+HCOO]- 243.12648 168.8
[M+CH3COO]- 257.14213 180.6
[M+Na-2H]- 219.10295 154.9
[M]+ 198.12773 145.3
[M]- 198.12883 145.3
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