CID 1547137

84803-57-6

Structural Information

Molecular Formula

C₁₄H₁₉N

SMILES

CC1=CC(=CC(=C1CC#N)C)C(C)(C)C

InChI

InChI=1S/C14H19N/c1-10-8-12(14(3,4)5)9-11(2)13(10)6-7-15/h8-9H,6H2,1-5H3

InChIKey

ZUXNULGHCOXCFL-UHFFFAOYSA-N

Compound name

2-(4-tert-butyl-2,6-dimethylphenyl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 568
Patents: 201.15175 Da
Monoisotopic Mass: 4.0
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]+	202.15903	148.9
[M+Na]+	224.14097	159.5
[M-H]-	200.14447	152.9
[M+NH4]+	219.18557	167.3
[M+K]+	240.11491	156.1
[M+H-H2O]+	184.14901	137.5
[M+HCOO]-	246.14995	167.0
[M+CH3COO]-	260.16560	202.1
[M+Na-2H]-	222.12642	152.7
[M]+	201.15120	146.0
[M]-	201.15230	146.0

Literature stripe

literature stripe

Patent stripe

patents stripe