CID 11182833

Methyl 1-cyanocyclohexanecarboxylate

Structural Information

Molecular Formula

C₉H₁₃NO₂

SMILES

COC(=O)C1(CCCCC1)C#N

InChI

InChI=1S/C9H13NO2/c1-12-8(11)9(7-10)5-3-2-4-6-9/h2-6H2,1H3

InChIKey

PVFHKRCUWUPRFA-UHFFFAOYSA-N

Compound name

methyl 1-cyanocyclohexane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 64
Patents: 167.09464 Da
Monoisotopic Mass: 2.0
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]+	168.10192	137.7
[M+Na]+	190.08386	147.3
[M+NH4]+	185.12846	143.6
[M+K]+	206.05780	137.3
[M-H]-	166.08736	131.6
[M+Na-2H]-	188.06931	141.2
[M]+	167.09409	136.4
[M]-	167.09519	136.4

Literature stripe

literature stripe

Patent stripe

patents stripe