CID 641185

59139-93-4

Structural Information

Molecular Formula

C₁₁H₉NO₃

SMILES

C1=CC=C2C(=C1)C=CN(C2=O)CC(=O)O

InChI

InChI=1S/C11H9NO3/c13-10(14)7-12-6-5-8-3-1-2-4-9(8)11(12)15/h1-6H,7H2,(H,13,14)

InChIKey

SMAQTXRPPCAWTK-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 203.05824 Da
Monoisotopic Mass: 1.1
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]+	204.06552	140.6
[M+Na]+	226.04746	154.5
[M+NH4]+	221.09206	148.3
[M+K]+	242.02140	148.5
[M-H]-	202.05096	141.7
[M+Na-2H]-	224.03291	147.0
[M]+	203.05769	142.8
[M]-	203.05879	142.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe