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

24
Patents

217.11028 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.117556 148.5
[M+Na]+ 240.099498 153.9
[M-H]- 216.103004 151.9
[M+NH4]+ 235.144103 164.4
[M+K]+ 256.073438 150.6
[M+H-H2O]+ 200.107540 140.7
[M+HCOO]- 262.108481 167.2
[M+CH3COO]- 276.124131 184.9
[M+Na-2H]- 238.084946 152.8
[M]+ 217.10973142 144.9
[M]- 217.11082858 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