CID 96357

Cyclohexyl cyanoacetate

Structural Information

Molecular Formula

C₉H₁₃NO₂

SMILES

C1CCC(CC1)OC(=O)CC#N

InChI

InChI=1S/C9H13NO2/c10-7-6-9(11)12-8-4-2-1-3-5-8/h8H,1-6H2

InChIKey

YESQLMJPTKPRSK-UHFFFAOYSA-N

Compound name

cyclohexyl 2-cyanoacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 43
Patents: 167.09464 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]+	168.101916	135.3
[M+Na]+	190.083858	142.3
[M-H]-	166.087364	137.9
[M+NH4]+	185.128463	153.5
[M+K]+	206.057798	140.4
[M+H-H2O]+	150.091900	123.3
[M+HCOO]-	212.092841	152.2
[M+CH3COO]-	226.108491	189.7
[M+Na-2H]-	188.069306	139.4
[M]+	167.09409142	127.8
[M]-	167.09518858	127.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe