CID 14177089

101301-18-2

Structural Information

Molecular Formula

C₁₁H₁₁NO₃

SMILES

C1CN(C(=O)C2=CC=CC=C21)CC(=O)O

InChI

InChI=1S/C11H11NO3/c13-10(14)7-12-6-5-8-3-1-2-4-9(8)11(12)15/h1-4H,5-7H2,(H,13,14)

InChIKey

JWSUYYYSEWWBFM-UHFFFAOYSA-N

Compound name

2-(1-oxo-3,4-dihydroisoquinolin-2-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 205.0739 Da
Monoisotopic Mass: 1.0
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]+	206.08118	141.9
[M+Na]+	228.06312	149.3
[M-H]-	204.06662	143.5
[M+NH4]+	223.10772	159.8
[M+K]+	244.03706	146.5
[M+H-H2O]+	188.07116	135.3
[M+HCOO]-	250.07210	160.0
[M+CH3COO]-	264.08775	183.2
[M+Na-2H]-	226.04857	147.3
[M]+	205.07335	140.1
[M]-	205.07445	140.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe