CID 212044

23824-36-4

Structural Information

Molecular Formula

C₁₂H₁₅NO₄

SMILES

CCN1CC(C2=C(C1C(=O)O)C=CC(=C2)O)O

InChI

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

InChIKey

AEZYBASQRZFBDR-UHFFFAOYSA-N

Compound name

2-ethyl-4,6-dihydroxy-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 237.10011 Da
Monoisotopic Mass: -1.8
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	151.5
[M+Na]+	260.089328	159.1
[M-H]-	236.092834	150.9
[M+NH4]+	255.133933	167.3
[M+K]+	276.063268	155.7
[M+H-H2O]+	220.097370	145.6
[M+HCOO]-	282.098311	166.1
[M+CH3COO]-	296.113961	187.0
[M+Na-2H]-	258.074776	154.1
[M]+	237.09956142	149.5
[M]-	237.10065858	149.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.