CID 336560

(1,2,3,4-tetrahydro-isoquinolin-1-yl)-acetic acid ethyl ester

Structural Information

Molecular Formula
C13H17NO2
SMILES
CCOC(=O)CC1C2=CC=CC=C2CCN1
InChI
InChI=1S/C13H17NO2/c1-2-16-13(15)9-12-11-6-4-3-5-10(11)7-8-14-12/h3-6,12,14H,2,7-9H2,1H3
InChIKey
JNBDCWJGYVMSIN-UHFFFAOYSA-N
Compound name
ethyl 2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

219.12593 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.13321 150.0
[M+Na]+ 242.11515 155.5
[M-H]- 218.11865 150.8
[M+NH4]+ 237.15975 167.3
[M+K]+ 258.08909 152.2
[M+H-H2O]+ 202.12319 142.9
[M+HCOO]- 264.12413 167.0
[M+CH3COO]- 278.13978 186.1
[M+Na-2H]- 240.10060 154.9
[M]+ 219.12538 147.7
[M]- 219.12648 147.7
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