CID 32106

23824-30-8

Structural Information

Molecular Formula

C₁₂H₁₅NO₄

SMILES

CCOC(=O)C1C2=C(C=C(C=C2)O)C(CN1)O

InChI

InChI=1S/C12H15NO4/c1-2-17-12(16)11-8-4-3-7(14)5-9(8)10(15)6-13-11/h3-5,10-11,13-15H,2,6H2,1H3

InChIKey

OAYKONALAFMHSQ-UHFFFAOYSA-N

Compound name

ethyl 4,6-dihydroxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 237.10011 Da
Monoisotopic Mass: 0.3
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	151.8
[M+Na]+	260.089328	158.6
[M-H]-	236.092834	150.8
[M+NH4]+	255.133933	167.4
[M+K]+	276.063268	155.1
[M+H-H2O]+	220.097370	145.7
[M+HCOO]-	282.098311	166.5
[M+CH3COO]-	296.113961	185.1
[M+Na-2H]-	258.074776	155.1
[M]+	237.09956142	149.3
[M]-	237.10065858	149.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe