CID 854137

103733-66-0

Structural Information

Molecular Formula
C12H15NO4
SMILES
COC1=C(C=C2CN[C@@H](CC2=C1)C(=O)O)OC
InChI
InChI=1S/C12H15NO4/c1-16-10-4-7-3-9(12(14)15)13-6-8(7)5-11(10)17-2/h4-5,9,13H,3,6H2,1-2H3,(H,14,15)/t9-/m0/s1
InChIKey
BWYXEHBJIMGDEB-VIFPVBQESA-N
Compound name
(3S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

237.10011 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.10739 151.0
[M+Na]+ 260.08933 158.0
[M-H]- 236.09283 151.3
[M+NH4]+ 255.13393 167.2
[M+K]+ 276.06327 155.4
[M+H-H2O]+ 220.09737 144.5
[M+HCOO]- 282.09831 167.1
[M+CH3COO]- 296.11396 188.0
[M+Na-2H]- 258.07478 154.8
[M]+ 237.09956 150.3
[M]- 237.10066 150.3
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