CID 11832776

134388-88-8

Structural Information

Molecular Formula

C₁₄H₁₇NO₅

SMILES

CCOC(=O)C1CC2=C(CN1C(=O)OC)C=CC(=C2)O

InChI

InChI=1S/C14H17NO5/c1-3-20-13(17)12-7-10-6-11(16)5-4-9(10)8-15(12)14(18)19-2/h4-6,12,16H,3,7-8H2,1-2H3

InChIKey

FUIIRPDTBLOESH-UHFFFAOYSA-N

Compound name

3-O-ethyl 2-O-methyl 6-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 279.1107 Da
Monoisotopic Mass: 1.6
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]+	280.117976	161.3
[M+Na]+	302.099918	168.0
[M-H]-	278.103424	162.9
[M+NH4]+	297.144523	176.5
[M+K]+	318.073858	166.4
[M+H-H2O]+	262.107960	154.3
[M+HCOO]-	324.108901	177.8
[M+CH3COO]-	338.124551	196.8
[M+Na-2H]-	300.085366	163.5
[M]+	279.11015142	163.1
[M]-	279.11124858	163.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe