CID 123481

39101-54-7

Structural Information

Molecular Formula

C₁₀H₁₁N

SMILES

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

InChI

InChI=1S/C10H11N/c1-8-5-9(2)7-10(6-8)3-4-11/h5-7H,3H2,1-2H3

InChIKey

LMUKNQSVBFEUKR-UHFFFAOYSA-N

Compound name

2-(3,5-dimethylphenyl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 137
Patents: 145.08914 Da
Monoisotopic Mass: 2.3
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]+	146.09642	130.0
[M+Na]+	168.07836	141.1
[M-H]-	144.08186	133.9
[M+NH4]+	163.12296	150.0
[M+K]+	184.05230	137.9
[M+H-H2O]+	128.08640	118.6
[M+HCOO]-	190.08734	150.8
[M+CH3COO]-	204.10299	190.5
[M+Na-2H]-	166.06381	136.2
[M]+	145.08859	126.1
[M]-	145.08969	126.1

Literature stripe

literature stripe

Patent stripe

patents stripe