CID 4962537

75513-35-8

Structural Information

Molecular Formula

C₁₂H₁₁NO₄

SMILES

C1C2=CC=CC=C2C(=O)N(C1=O)CCC(=O)O

InChI

InChI=1S/C12H11NO4/c14-10-7-8-3-1-2-4-9(8)12(17)13(10)6-5-11(15)16/h1-4H,5-7H2,(H,15,16)

InChIKey

ORZUYKZVLRIJEB-UHFFFAOYSA-N

Compound name

3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 4
Patents: 233.0688 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]+	234.07608	149.4
[M+Na]+	256.05802	161.1
[M+NH4]+	251.10262	155.9
[M+K]+	272.03196	156.0
[M-H]-	232.06152	149.3
[M+Na-2H]-	254.04347	152.9
[M]+	233.06825	150.7
[M]-	233.06935	150.7

Literature stripe

literature stripe

Patent stripe

patents stripe