CID 18007734

351324-72-6

Structural Information

Molecular Formula

C₁₀H₆ClNO

SMILES

C1=CC=C2C(=C1)C(=CN=C2Cl)C=O

InChI

InChI=1S/C10H6ClNO/c11-10-9-4-2-1-3-8(9)7(6-13)5-12-10/h1-6H

InChIKey

WSXPQRXRMAYFRU-UHFFFAOYSA-N

Compound name

1-chloroisoquinoline-4-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 191.0138 Da
Monoisotopic Mass: 2.5
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]+	192.02108	134.6
[M+Na]+	214.00302	146.1
[M-H]-	190.00652	138.2
[M+NH4]+	209.04762	155.2
[M+K]+	229.97696	141.1
[M+H-H2O]+	174.01106	128.8
[M+HCOO]-	236.01200	153.3
[M+CH3COO]-	250.02765	148.9
[M+Na-2H]-	211.98847	143.8
[M]+	191.01325	137.7
[M]-	191.01435	137.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe