CID 45122286

344461-41-2

Structural Information

Molecular Formula

C₁₂H₁₁NO₃

SMILES

CC(C(=O)O)N1C=CC2=CC=CC=C2C1=O

InChI

InChI=1S/C12H11NO3/c1-8(12(15)16)13-7-6-9-4-2-3-5-10(9)11(13)14/h2-8H,1H3,(H,15,16)

InChIKey

WVVUGOCPOVLEAI-UHFFFAOYSA-N

Compound name

2-(1-oxoisoquinolin-2-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 217.0739 Da
Monoisotopic Mass: 1.5
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]+	218.08118	144.8
[M+Na]+	240.06312	158.2
[M+NH4]+	235.10772	152.2
[M+K]+	256.03706	152.8
[M-H]-	216.06662	145.7
[M+Na-2H]-	238.04857	150.6
[M]+	217.07335	146.8
[M]-	217.07445	146.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe