CID 90333

4-benzyl-3-methylpyridine

Structural Information

Molecular Formula
C13H13N
SMILES
CC1=C(C=CN=C1)CC2=CC=CC=C2
InChI
InChI=1S/C13H13N/c1-11-10-14-8-7-13(11)9-12-5-3-2-4-6-12/h2-8,10H,9H2,1H3
InChIKey
AKEWMBWKZQYRNX-UHFFFAOYSA-N
Compound name
4-benzyl-3-methylpyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

183.1048 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.112076 139.1
[M+Na]+ 206.094018 147.2
[M-H]- 182.097524 144.5
[M+NH4]+ 201.138623 157.6
[M+K]+ 222.067958 143.4
[M+H-H2O]+ 166.102060 131.4
[M+HCOO]- 228.103001 162.6
[M+CH3COO]- 242.118651 152.6
[M+Na-2H]- 204.079466 147.3
[M]+ 183.10425142 138.7
[M]- 183.10534858 138.7
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