CID 54257939

Methyl 4-isocyanatocyclohexane-1-carboxylate

Structural Information

Molecular Formula

C₉H₁₃NO₃

SMILES

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

InChI

InChI=1S/C9H13NO3/c1-13-9(12)7-2-4-8(5-3-7)10-6-11/h7-8H,2-5H2,1H3

InChIKey

RBJRMTCRJZVWGG-UHFFFAOYSA-N

Compound name

methyl 4-isocyanatocyclohexane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
Patents: 183.08954 Da
Monoisotopic Mass: 2.1
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]+	184.09682	140.0
[M+Na]+	206.07876	149.2
[M+NH4]+	201.12336	147.2
[M+K]+	222.05270	144.1
[M-H]-	182.08226	141.1
[M+Na-2H]-	204.06421	144.0
[M]+	183.08899	141.2
[M]-	183.09009	141.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe