CID 13638278

Ethyl 1-isocyanatocyclobutane-1-carboxylate

Structural Information

Molecular Formula

C₈H₁₁NO₃

SMILES

CCOC(=O)C1(CCC1)N=C=O

InChI

InChI=1S/C8H11NO3/c1-2-12-7(11)8(9-6-10)4-3-5-8/h2-5H2,1H3

InChIKey

WBEFTWIDTCMAOP-UHFFFAOYSA-N

Compound name

ethyl 1-isocyanatocyclobutane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 169.0739 Da
Monoisotopic Mass: 2.2
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]+	170.08118	139.8
[M+Na]+	192.06312	144.3
[M+NH4]+	187.10772	144.0
[M+K]+	208.03706	139.6
[M-H]-	168.06662	137.3
[M+Na-2H]-	190.04857	142.5
[M]+	169.07335	138.3
[M]-	169.07445	138.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe