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: 17
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]+	176.143376	138.9
[M+Na]+	198.125318	148.9
[M-H]-	174.128824	142.7
[M+NH4]+	193.169923	159.7
[M+K]+	214.099258	144.5
[M+H-H2O]+	158.133360	128.2
[M+HCOO]-	220.134301	156.9
[M+CH3COO]-	234.149951	194.7
[M+Na-2H]-	196.110766	143.5
[M]+	175.13555142	132.7
[M]-	175.13664858	132.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe