CID 27753

2,5-dimethylphenylacetonitrile

Structural Information

Molecular Formula

C₁₀H₁₁N

SMILES

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

InChI

InChI=1S/C10H11N/c1-8-3-4-9(2)10(7-8)5-6-11/h3-4,7H,5H2,1-2H3

InChIKey

HCELORQTHSKCQL-UHFFFAOYSA-N

Compound name

2-(2,5-dimethylphenyl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 96
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]+	146.096416	130.0
[M+Na]+	168.078358	141.1
[M-H]-	144.081864	133.9
[M+NH4]+	163.122963	150.0
[M+K]+	184.052298	137.9
[M+H-H2O]+	128.086400	118.6
[M+HCOO]-	190.087341	150.8
[M+CH3COO]-	204.102991	190.5
[M+Na-2H]-	166.063806	136.2
[M]+	145.08859142	126.1
[M]-	145.08968858	126.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe