CID 21393830

Isoquinoline-8-carboxylic acid

Structural Information

Molecular Formula

C₁₀H₇NO₂

SMILES

C1=CC2=C(C=NC=C2)C(=C1)C(=O)O

InChI

InChI=1S/C10H7NO2/c12-10(13)8-3-1-2-7-4-5-11-6-9(7)8/h1-6H,(H,12,13)

InChIKey

VMNZQPRIUSJCOH-UHFFFAOYSA-N

Compound name

isoquinoline-8-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 113
Patents: 173.04768 Da
Monoisotopic Mass: 1.6
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]+	174.05496	133.6
[M+Na]+	196.03690	147.8
[M+NH4]+	191.08150	142.3
[M+K]+	212.01084	141.4
[M-H]-	172.04040	135.4
[M+Na-2H]-	194.02235	141.1
[M]+	173.04713	136.1
[M]-	173.04823	136.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe