CID 3085785

O-tert-butylbenzyl cyanide

Structural Information

Molecular Formula

C₁₂H₁₅N

SMILES

CC(C)(C)C1=CC=CC=C1CC#N

InChI

InChI=1S/C12H15N/c1-12(2,3)11-7-5-4-6-10(11)8-9-13/h4-7H,8H2,1-3H3

InChIKey

QCOBYVFHJPONNS-UHFFFAOYSA-N

Compound name

2-(2-tert-butylphenyl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 28
Patents: 173.12045 Da
Monoisotopic Mass: 3.2
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]+	174.12773	142.6
[M+Na]+	196.10967	152.4
[M-H]-	172.11317	146.1
[M+NH4]+	191.15427	161.4
[M+K]+	212.08361	149.1
[M+H-H2O]+	156.11771	130.9
[M+HCOO]-	218.11865	161.2
[M+CH3COO]-	232.13430	194.6
[M+Na-2H]-	194.09512	148.5
[M]+	173.11990	138.3
[M]-	173.12100	138.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe