CID 112298

2-methyl-1-naphthaleneacetonitrile

Structural Information

Molecular Formula

C₁₃H₁₁N

SMILES

CC1=C(C2=CC=CC=C2C=C1)CC#N

InChI

InChI=1S/C13H11N/c1-10-6-7-11-4-2-3-5-13(11)12(10)8-9-14/h2-7H,8H2,1H3

InChIKey

WRJGSBPPDFYVSY-UHFFFAOYSA-N

Compound name

2-(2-methylnaphthalen-1-yl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 181.08914 Da
Monoisotopic Mass: 3.6
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]+	182.09642	141.6
[M+Na]+	204.07836	153.2
[M-H]-	180.08186	145.7
[M+NH4]+	199.12296	161.0
[M+K]+	220.05230	147.1
[M+H-H2O]+	164.08640	129.5
[M+HCOO]-	226.08734	161.2
[M+CH3COO]-	240.10299	154.0
[M+Na-2H]-	202.06381	148.7
[M]+	181.08859	137.3
[M]-	181.08969	137.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe