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: 25
Patents: 237.10011 Da
Monoisotopic Mass: -1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	238.107386	151.0
[M+Na]+	260.089328	158.0
[M-H]-	236.092834	151.3
[M+NH4]+	255.133933	167.2
[M+K]+	276.063268	155.4
[M+H-H2O]+	220.097370	144.5
[M+HCOO]-	282.098311	167.1
[M+CH3COO]-	296.113961	188.0
[M+Na-2H]-	258.074776	154.8
[M]+	237.09956142	150.3
[M]-	237.10065858	150.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe