CID 21658552

3-(1,2,3,4-tetrahydroisoquinoline-2-yl)propionic acid hydrochloride

Structural Information

Molecular Formula
C12H15NO2
SMILES
C1CN(CC2=CC=CC=C21)CCC(=O)O
InChI
InChI=1S/C12H15NO2/c14-12(15)6-8-13-7-5-10-3-1-2-4-11(10)9-13/h1-4H,5-9H2,(H,14,15)
InChIKey
ITBODVOTGPHBBW-UHFFFAOYSA-N
Compound name
3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

205.11028 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.11756 145.1
[M+Na]+ 228.09950 151.0
[M-H]- 204.10300 146.1
[M+NH4]+ 223.14410 162.9
[M+K]+ 244.07344 147.9
[M+H-H2O]+ 188.10754 138.2
[M+HCOO]- 250.10848 162.5
[M+CH3COO]- 264.12413 183.7
[M+Na-2H]- 226.08495 150.6
[M]+ 205.10973 142.5
[M]- 205.11083 142.5
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