CID 106875

67845-51-6

Structural Information

Molecular Formula

C₁₃H₁₇N

SMILES

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

InChI

InChI=1S/C13H17N/c1-10(2)13-6-4-12(5-7-13)8-11(3)9-14/h4-7,10-11H,8H2,1-3H3

InChIKey

MCYOGOKMJRETFY-UHFFFAOYSA-N

Compound name

2-methyl-3-(4-propan-2-ylphenyl)propanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 187.1361 Da
Monoisotopic Mass: 3.6
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]+	188.14338	145.3
[M+Na]+	210.12532	153.8
[M-H]-	186.12882	148.4
[M+NH4]+	205.16992	163.2
[M+K]+	226.09926	150.5
[M+H-H2O]+	170.13336	133.0
[M+HCOO]-	232.13430	163.2
[M+CH3COO]-	246.14995	199.1
[M+Na-2H]-	208.11077	148.1
[M]+	187.13555	140.7
[M]-	187.13665	140.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe