CID 688310

L-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid benzyl ester hydrochloride

Structural Information

Molecular Formula
C17H17NO2
SMILES
C1[C@H](NCC2=CC=CC=C21)C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C17H17NO2/c19-17(20-12-13-6-2-1-3-7-13)16-10-14-8-4-5-9-15(14)11-18-16/h1-9,16,18H,10-12H2/t16-/m0/s1
InChIKey
CAKWIRNQEKMHOR-INIZCTEOSA-N
Compound name
benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

80
Patents

267.12592 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.13320 161.4
[M+Na]+ 290.11514 166.4
[M-H]- 266.11864 165.2
[M+NH4]+ 285.15974 176.0
[M+K]+ 306.08908 161.4
[M+H-H2O]+ 250.12318 152.6
[M+HCOO]- 312.12412 178.4
[M+CH3COO]- 326.13977 171.4
[M+Na-2H]- 288.10059 166.7
[M]+ 267.12537 157.7
[M]- 267.12647 157.7
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