CID 141915

Pentamethylphenylacetonitrile

Structural Information

Molecular Formula

C₁₃H₁₇N

SMILES

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

InChI

InChI=1S/C13H17N/c1-8-9(2)11(4)13(6-7-14)12(5)10(8)3/h6H2,1-5H3

InChIKey

FJHYQRAQLGAUPF-UHFFFAOYSA-N

Compound name

2-(2,3,4,5,6-pentamethylphenyl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 187.1361 Da
Monoisotopic Mass: 3.4
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]+	188.143376	139.6
[M+Na]+	210.125318	151.9
[M-H]-	186.128824	144.2
[M+NH4]+	205.169923	159.0
[M+K]+	226.099258	148.5
[M+H-H2O]+	170.133360	128.5
[M+HCOO]-	232.134301	159.5
[M+CH3COO]-	246.149951	201.8
[M+Na-2H]-	208.110766	142.6
[M]+	187.13555142	137.7
[M]-	187.13664858	137.7

Literature stripe

literature stripe

Patent stripe

patents stripe