CID 97969

Dtxsid301288575

Structural Information

Molecular Formula

C₁₃H₁₇NO

SMILES

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

InChI

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

InChIKey

XNTCRZPEWZRCPA-UHFFFAOYSA-N

Compound name

4-ethoxy-4-(4-methylphenyl)butanenitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 203.13101 Da
Monoisotopic Mass: 2.4
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]+	204.138286	146.8
[M+Na]+	226.120228	155.5
[M-H]-	202.123734	149.8
[M+NH4]+	221.164833	164.2
[M+K]+	242.094168	152.3
[M+H-H2O]+	186.128270	134.2
[M+HCOO]-	248.129211	165.9
[M+CH3COO]-	262.144861	200.1
[M+Na-2H]-	224.105676	150.8
[M]+	203.13046142	144.0
[M]-	203.13155858	144.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.