CID 21624103

91131-79-2

Structural Information

Molecular Formula

C₁₁H₁₃N

SMILES

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

InChI

InChI=1S/C11H13N/c1-9(2)7-10-3-5-11(8-12)6-4-10/h3-6,9H,7H2,1-2H3

InChIKey

WGSUCWKLLNAUDM-UHFFFAOYSA-N

Compound name

4-(2-methylpropyl)benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 272
Patents: 159.1048 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]+	160.112076	136.1
[M+Na]+	182.094018	145.6
[M-H]-	158.097524	139.4
[M+NH4]+	177.138623	155.1
[M+K]+	198.067958	142.4
[M+H-H2O]+	142.102060	124.1
[M+HCOO]-	204.103001	155.6
[M+CH3COO]-	218.118651	193.0
[M+Na-2H]-	180.079466	141.1
[M]+	159.10425142	131.4
[M]-	159.10534858	131.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe