CID 5240364

78108-84-6

Structural Information

Molecular Formula

C₁₁H₁₇NO₂

SMILES

C1CCC2(C(C1)CCC#N)OCCO2

InChI

InChI=1S/C11H17NO2/c12-7-3-5-10-4-1-2-6-11(10)13-8-9-14-11/h10H,1-6,8-9H2

InChIKey

KRKUUPNQMFOLNQ-UHFFFAOYSA-N

Compound name

3-(1,4-dioxaspiro[4.5]decan-6-yl)propanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 195.12593 Da
Monoisotopic Mass: 1.4
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]+	196.133206	138.9
[M+Na]+	218.115148	146.9
[M-H]-	194.118654	143.8
[M+NH4]+	213.159753	157.4
[M+K]+	234.089088	144.2
[M+H-H2O]+	178.123190	127.0
[M+HCOO]-	240.124131	153.6
[M+CH3COO]-	254.139781	192.3
[M+Na-2H]-	216.100596	144.9
[M]+	195.12538142	131.2
[M]-	195.12647858	131.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.