CID 20510530

87087-20-5

Structural Information

Molecular Formula

SMILES

C1=CC(=CC2=C1C=CN=C2)C=O

InChI

InChI=1S/C10H7NO/c12-7-8-1-2-9-3-4-11-6-10(9)5-8/h1-7H

InChIKey

QEAGQILEKLFCEK-UHFFFAOYSA-N

Compound name

isoquinoline-7-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 96
Patents: 157.05276 Da
Monoisotopic Mass: 1.7
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]+	158.06004	128.6
[M+Na]+	180.04198	138.4
[M-H]-	156.04548	132.2
[M+NH4]+	175.08658	149.4
[M+K]+	196.01592	135.2
[M+H-H2O]+	140.05002	122.1
[M+HCOO]-	202.05096	152.0
[M+CH3COO]-	216.06661	143.0
[M+Na-2H]-	178.02743	139.1
[M]+	157.05221	129.3
[M]-	157.05331	129.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe