CID 23500727

1-benzyl-1,2,5,6-tetrahydropyridine-3-carboxylic acid hydrochloride

Structural Information

Molecular Formula
C13H15NO2
SMILES
C1CN(CC(=C1)C(=O)O)CC2=CC=CC=C2
InChI
InChI=1S/C13H15NO2/c15-13(16)12-7-4-8-14(10-12)9-11-5-2-1-3-6-11/h1-3,5-7H,4,8-10H2,(H,15,16)
InChIKey
HMUBJODQTJIKRW-UHFFFAOYSA-N
Compound name
1-benzyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

217.11028 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.11756 148.5
[M+Na]+ 240.09950 153.9
[M-H]- 216.10300 151.9
[M+NH4]+ 235.14410 164.4
[M+K]+ 256.07344 150.6
[M+H-H2O]+ 200.10754 140.7
[M+HCOO]- 262.10848 167.2
[M+CH3COO]- 276.12413 184.9
[M+Na-2H]- 238.08495 152.8
[M]+ 217.10973 144.9
[M]- 217.11083 144.9
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