CID 2758000

Cyclooctane, isocyano-

Structural Information

Molecular Formula

C₉H₁₅N

SMILES

[C-]#[N+]C1CCCCCCC1

InChI

InChI=1S/C9H15N/c1-10-9-7-5-3-2-4-6-8-9/h9H,2-8H2

InChIKey

DVMHIFDFXZJEMD-UHFFFAOYSA-N

Compound name

isocyanocyclooctane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 137.12045 Da
Monoisotopic Mass: 2.8
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]+	138.127726	138.9
[M+Na]+	160.109668	143.6
[M-H]-	136.113174	139.9
[M+NH4]+	155.154273	147.4
[M+K]+	176.083608	141.4
[M+H-H2O]+	120.117710	135.2
[M+HCOO]-	182.118651	146.3
[M+CH3COO]-	196.134301	220.2
[M+Na-2H]-	158.095116	140.3
[M]+	137.11990142	133.4
[M]-	137.12099858	133.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe