CID 105427304

2649064-75-3

Structural Information

Molecular Formula

SMILES

COC1CC(C1)N=C=O

InChI

InChI=1S/C6H9NO2/c1-9-6-2-5(3-6)7-4-8/h5-6H,2-3H2,1H3

InChIKey

HFIRQBTYRUPDKE-UHFFFAOYSA-N

Compound name

1-isocyanato-3-methoxycyclobutane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 127.06333 Da
Monoisotopic Mass: 1.4
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]+	128.07061	120.2
[M+Na]+	150.05255	126.6
[M-H]-	126.05605	125.3
[M+NH4]+	145.09715	136.3
[M+K]+	166.02649	130.1
[M+H-H2O]+	110.06059	109.9
[M+HCOO]-	172.06153	145.5
[M+CH3COO]-	186.07718	178.8
[M+Na-2H]-	148.03800	127.2
[M]+	127.06278	130.0
[M]-	127.06388	130.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.