CID 22163512

1-isocyanatocyclohexane-1-carbonitrile

Structural Information

Molecular Formula

C₈H₁₀N₂O

SMILES

C1CCC(CC1)(C#N)N=C=O

InChI

InChI=1S/C8H10N2O/c9-6-8(10-7-11)4-2-1-3-5-8/h1-5H2

InChIKey

WVODAXIDRUMSPB-UHFFFAOYSA-N

Compound name

1-isocyanatocyclohexane-1-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 150.07932 Da
Monoisotopic Mass: 2.6
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]+	151.08660	135.9
[M+Na]+	173.06854	145.7
[M+NH4]+	168.11314	142.2
[M+K]+	189.04248	134.7
[M-H]-	149.07204	130.9
[M+Na-2H]-	171.05399	140.3
[M]+	150.07877	135.0
[M]-	150.07987	135.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe