CID 2760600

14611-44-0

Structural Information

Molecular Formula

C₁₂H₁₅N

SMILES

CC1=CC(=C(C(=C1C)CC#N)C)C

InChI

InChI=1S/C12H15N/c1-8-7-9(2)11(4)12(5-6-13)10(8)3/h7H,5H2,1-4H3

InChIKey

RGNMZRMZCWNPPU-UHFFFAOYSA-N

Compound name

2-(2,3,5,6-tetramethylphenyl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 173.12045 Da
Monoisotopic Mass: 3.9
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	136.5
[M+Na]+	196.10967	150.3
[M+NH4]+	191.15427	142.3
[M+K]+	212.08361	140.0
[M-H]-	172.11317	132.4
[M+Na-2H]-	194.09512	141.1
[M]+	173.11990	136.7
[M]-	173.12100	136.7

Literature stripe

literature stripe

Patent stripe

patents stripe