CID 112012

10141-15-8

Structural Information

Molecular Formula

C₉H₁₇NO₂

SMILES

CC(CC(C)(C)O)OCCC#N

InChI

InChI=1S/C9H17NO2/c1-8(7-9(2,3)11)12-6-4-5-10/h8,11H,4,6-7H2,1-3H3

InChIKey

MYZYATBOEKPPPB-UHFFFAOYSA-N

Compound name

3-(4-hydroxy-4-methylpentan-2-yl)oxypropanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 171.12593 Da
Monoisotopic Mass: 0.5
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]+	172.13321	138.3
[M+Na]+	194.11515	146.6
[M+NH4]+	189.15975	141.6
[M+K]+	210.08909	139.7
[M-H]-	170.11865	129.4
[M+Na-2H]-	192.10060	138.5
[M]+	171.12538	135.9
[M]-	171.12648	135.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.