CID 12018698

Isoquinoline-8-carbonitrile

Structural Information

Molecular Formula

C₁₀H₆N₂

SMILES

C1=CC2=C(C=NC=C2)C(=C1)C#N

InChI

InChI=1S/C10H6N2/c11-6-9-3-1-2-8-4-5-12-7-10(8)9/h1-5,7H

InChIKey

PZNNHPZBZRHNDO-UHFFFAOYSA-N

Compound name

isoquinoline-8-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 73
Patents: 154.0531 Da
Monoisotopic Mass: 1.8
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]+	155.06038	131.8
[M+Na]+	177.04232	143.5
[M-H]-	153.04582	134.4
[M+NH4]+	172.08692	150.5
[M+K]+	193.01626	138.1
[M+H-H2O]+	137.05036	118.8
[M+HCOO]-	199.05130	151.0
[M+CH3COO]-	213.06695	144.3
[M+Na-2H]-	175.02777	141.2
[M]+	154.05255	126.5
[M]-	154.05365	126.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe