CID 3085728

72152-84-2

Structural Information

Molecular Formula

C₁₀H₁₃N

SMILES

CC1=C(C(CC=C1)(C)C)C#N

InChI

InChI=1S/C10H13N/c1-8-5-4-6-10(2,3)9(8)7-11/h4-5H,6H2,1-3H3

InChIKey

MDBKXUUTSLSJDH-UHFFFAOYSA-N

Compound name

2,6,6-trimethylcyclohexa-1,3-diene-1-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 147.1048 Da
Monoisotopic Mass: 2.4
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]+	148.112076	130.3
[M+Na]+	170.094018	141.5
[M-H]-	146.097524	134.6
[M+NH4]+	165.138623	152.1
[M+K]+	186.067958	138.1
[M+H-H2O]+	130.102060	119.7
[M+HCOO]-	192.103001	149.9
[M+CH3COO]-	206.118651	190.4
[M+Na-2H]-	168.079466	136.7
[M]+	147.10425142	125.4
[M]-	147.10534858	125.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe