CID 520698

34688-71-6

Structural Information

Molecular Formula

C₁₁H₁₃N

SMILES

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

InChI

InChI=1S/C11H13N/c1-8-6-9(2)11(4-5-12)10(3)7-8/h6-7H,4H2,1-3H3

InChIKey

SDKQOGSGNPGPRN-UHFFFAOYSA-N

Compound name

2-(2,4,6-trimethylphenyl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 198
Patents: 159.1048 Da
Monoisotopic Mass: 2.7
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]+	160.11208	133.3
[M+Na]+	182.09402	144.8
[M-H]-	158.09752	137.5
[M+NH4]+	177.13862	153.1
[M+K]+	198.06796	141.5
[M+H-H2O]+	142.10206	122.0
[M+HCOO]-	204.10300	153.8
[M+CH3COO]-	218.11865	194.2
[M+Na-2H]-	180.07947	138.4
[M]+	159.10425	130.0
[M]-	159.10535	130.0

Literature stripe

literature stripe

Patent stripe

patents stripe