CID 3023178

Einecs 301-168-0

Structural Information

Molecular Formula

C₁₄H₁₉N

SMILES

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

InChI

InChI=1S/C14H19N/c1-11(10-15)9-12-5-7-13(8-6-12)14(2,3)4/h5-8,11H,9H2,1-4H3

InChIKey

IJCFINYXARJUNJ-UHFFFAOYSA-N

Compound name

3-(4-tert-butylphenyl)-2-methylpropanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 201.15175 Da
Monoisotopic Mass: 4.1
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]+	202.159026	151.4
[M+Na]+	224.140968	160.2
[M-H]-	200.144474	154.7
[M+NH4]+	219.185573	169.1
[M+K]+	240.114908	156.9
[M+H-H2O]+	184.149010	139.5
[M+HCOO]-	246.149951	168.6
[M+CH3COO]-	260.165601	200.8
[M+Na-2H]-	222.126416	155.2
[M]+	201.15120142	147.2
[M]-	201.15229858	147.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe