CID 26165

Chlorohexyl isocyanate

Structural Information

Molecular Formula

C₇H₁₀ClNO

SMILES

C1CC(CCC1N=C=O)Cl

InChI

InChI=1S/C7H10ClNO/c8-6-1-3-7(4-2-6)9-5-10/h6-7H,1-4H2

InChIKey

ZUQBWPZNPMMWQK-UHFFFAOYSA-N

Compound name

1-chloro-4-isocyanatocyclohexane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 63
Patents: 159.04509 Da
Monoisotopic Mass: 2.9
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]+	160.05237	131.2
[M+Na]+	182.03431	138.2
[M-H]-	158.03781	135.6
[M+NH4]+	177.07891	153.2
[M+K]+	198.00825	135.6
[M+H-H2O]+	142.04235	126.4
[M+HCOO]-	204.04329	150.6
[M+CH3COO]-	218.05894	178.4
[M+Na-2H]-	180.01976	137.0
[M]+	159.04454	129.4
[M]-	159.04564	129.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe