CID 166258

72214-33-6

Structural Information

Molecular Formula

C₁₂H₁₇N

SMILES

CC1=C(C(CCC1)(C)C)C=CC#N

InChI

InChI=1S/C12H17N/c1-10-6-4-8-12(2,3)11(10)7-5-9-13/h5,7H,4,6,8H2,1-3H3

InChIKey

KRFUZADFDPVFRO-UHFFFAOYSA-N

Compound name

3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enenitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 15
Patents: 175.1361 Da
Monoisotopic Mass: 2.9
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]+	176.14338	139.6
[M+Na]+	198.12532	151.3
[M+NH4]+	193.16992	146.3
[M+K]+	214.09926	139.4
[M-H]-	174.12882	134.8
[M+Na-2H]-	196.11077	144.2
[M]+	175.13555	139.2
[M]-	175.13665	139.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe