CID 101163

67105-42-4

Structural Information

Molecular Formula

C₁₂H₁₇NO₂

SMILES

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

InChI

InChI=1S/C12H17NO2/c1-3-15-11(14)12(2,9-13)10-7-5-4-6-8-10/h7H,3-6,8H2,1-2H3

InChIKey

ZEONYZULERIQDF-UHFFFAOYSA-N

Compound name

ethyl 2-cyano-2-(cyclohexen-1-yl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 207.12593 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]+	208.133206	149.7
[M+Na]+	230.115148	156.8
[M-H]-	206.118654	152.4
[M+NH4]+	225.159753	166.6
[M+K]+	246.089088	154.5
[M+H-H2O]+	190.123190	137.7
[M+HCOO]-	252.124131	165.5
[M+CH3COO]-	266.139781	197.7
[M+Na-2H]-	228.100596	153.5
[M]+	207.12538142	143.9
[M]-	207.12647858	143.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe