CID 12140079

Spiro[2.3]hexane-5-carbonitrile

Structural Information

Molecular Formula

SMILES

C1CC12CC(C2)C#N

InChI

InChI=1S/C7H9N/c8-5-6-3-7(4-6)1-2-7/h6H,1-4H2

InChIKey

ALEHCHMDJFQQAJ-UHFFFAOYSA-N

Compound name

spiro[2.3]hexane-5-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 107.0735 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]+	108.080776	113.4
[M+Na]+	130.062718	128.1
[M-H]-	106.066224	122.1
[M+NH4]+	125.107323	128.4
[M+K]+	146.036658	126.8
[M+H-H2O]+	90.070760	101.9
[M+HCOO]-	152.071701	134.1
[M+CH3COO]-	166.087351	187.9
[M+Na-2H]-	128.048166	123.8
[M]+	107.07295142	119.2
[M]-	107.07404858	119.2

Literature stripe

literature stripe

Patent stripe

patents stripe