CID 22406606

40692-21-5

Structural Information

Molecular Formula

C₁₃H₁₇NO

SMILES

CCC(CC)(C#N)C1=CC(=CC=C1)OC

InChI

InChI=1S/C13H17NO/c1-4-13(5-2,10-14)11-7-6-8-12(9-11)15-3/h6-9H,4-5H2,1-3H3

InChIKey

XBMRGQQFSXVBKN-UHFFFAOYSA-N

Compound name

2-ethyl-2-(3-methoxyphenyl)butanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 203.13101 Da
Monoisotopic Mass: 3.2
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]+	204.13829	147.4
[M+Na]+	226.12023	159.3
[M+NH4]+	221.16483	152.3
[M+K]+	242.09417	149.6
[M-H]-	202.12373	142.1
[M+Na-2H]-	224.10568	151.5
[M]+	203.13046	146.9
[M]-	203.13156	146.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe