CID 25053

3-((2-ethylhexyl)oxy)propionitrile

Structural Information

Molecular Formula

C₁₁H₂₁NO

SMILES

CCCCC(CC)COCCC#N

InChI

InChI=1S/C11H21NO/c1-3-5-7-11(4-2)10-13-9-6-8-12/h11H,3-7,9-10H2,1-2H3

InChIKey

HXBFULVLSKAGSQ-UHFFFAOYSA-N

Compound name

3-(2-ethylhexoxy)propanenitrile

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 18
Patents: 183.16231 Da
Monoisotopic Mass: 2.9
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]+	184.16959	140.9
[M+Na]+	206.15153	148.0
[M-H]-	182.15503	141.2
[M+NH4]+	201.19613	159.2
[M+K]+	222.12547	147.1
[M+H-H2O]+	166.15957	129.2
[M+HCOO]-	228.16051	159.3
[M+CH3COO]-	242.17616	198.1
[M+Na-2H]-	204.13698	144.7
[M]+	183.16176	139.8
[M]-	183.16286	139.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe