CID 576490

52208-61-4

Structural Information

Molecular Formula

C₁₁H₉NO₄

SMILES

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

InChI

InChI=1S/C11H9NO4/c13-9-5-7-3-1-2-4-8(7)11(16)12(9)6-10(14)15/h1-4H,5-6H2,(H,14,15)

InChIKey

PNBCSFDZKNXAAK-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 9
Patents: 219.05316 Da
Monoisotopic Mass: 0.4
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]+	220.06044	145.0
[M+Na]+	242.04238	156.9
[M+NH4]+	237.08698	151.6
[M+K]+	258.01632	152.0
[M-H]-	218.04588	144.9
[M+Na-2H]-	240.02783	148.7
[M]+	219.05261	146.3
[M]-	219.05371	146.3

Literature stripe

literature stripe

Patent stripe

patents stripe