CID 110468

Benzonitrile, 2-(1,1-dimethylethyl)-

Structural Information

Molecular Formula

C₁₁H₁₃N

SMILES

CC(C)(C)C1=CC=CC=C1C#N

InChI

InChI=1S/C11H13N/c1-11(2,3)10-7-5-4-6-9(10)8-12/h4-7H,1-3H3

InChIKey

RIDOCOLYIBIAKM-UHFFFAOYSA-N

Compound name

2-tert-butylbenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 548
Patents: 159.1048 Da
Monoisotopic Mass: 3.5
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]+	160.112076	138.5
[M+Na]+	182.094018	148.7
[M-H]-	158.097524	142.2
[M+NH4]+	177.138623	157.8
[M+K]+	198.067958	145.7
[M+H-H2O]+	142.102060	127.1
[M+HCOO]-	204.103001	157.5
[M+CH3COO]-	218.118651	191.9
[M+Na-2H]-	180.079466	144.9
[M]+	159.10425142	133.9
[M]-	159.10534858	133.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe