CID 18417098

3-cyanocyclohexane-1-carboxylicacid

Structural Information

Molecular Formula

C₈H₁₁NO₂

SMILES

C1CC(CC(C1)C(=O)O)C#N

InChI

InChI=1S/C8H11NO2/c9-5-6-2-1-3-7(4-6)8(10)11/h6-7H,1-4H2,(H,10,11)

InChIKey

DZUSIUVUMQJGST-UHFFFAOYSA-N

Compound name

3-cyanocyclohexane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
Patents: 153.07898 Da
Monoisotopic Mass: 0.9
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]+	154.08626	134.5
[M+Na]+	176.06820	143.9
[M+NH4]+	171.11280	138.9
[M+K]+	192.04214	136.1
[M-H]-	152.07170	128.0
[M+Na-2H]-	174.05365	136.0
[M]+	153.07843	132.9
[M]-	153.07953	132.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe