CID 106697

66848-40-6

Structural Information

Molecular Formula

C₉H₁₃N

SMILES

CC1CC(CC(=C1)C)C#N

InChI

InChI=1S/C9H13N/c1-7-3-8(2)5-9(4-7)6-10/h3,7,9H,4-5H2,1-2H3

InChIKey

PHYAMLKALRTMOP-UHFFFAOYSA-N

Compound name

3,5-dimethylcyclohex-3-ene-1-carbonitrile

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 7
Patents: 135.1048 Da
Monoisotopic Mass: 1.7
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]+	136.112076	127.2
[M+Na]+	158.094018	136.8
[M-H]-	134.097524	130.8
[M+NH4]+	153.138623	147.4
[M+K]+	174.067958	134.1
[M+H-H2O]+	118.102060	116.0
[M+HCOO]-	180.103001	145.7
[M+CH3COO]-	194.118651	188.4
[M+Na-2H]-	156.079466	132.2
[M]+	135.10425142	120.4
[M]-	135.10534858	120.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe