CID 51711953

4-isocyanatooxane

Structural Information

Molecular Formula

SMILES

C1COCCC1N=C=O

InChI

InChI=1S/C6H9NO2/c8-5-7-6-1-3-9-4-2-6/h6H,1-4H2

InChIKey

AAWBYOPQSPDPCN-UHFFFAOYSA-N

Compound name

4-isocyanatooxane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 108
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	125.0
[M+Na]+	150.05255	135.6
[M+NH4]+	145.09715	133.6
[M+K]+	166.02649	130.0
[M-H]-	126.05605	128.5
[M+Na-2H]-	148.03800	130.5
[M]+	127.06278	127.2
[M]-	127.06388	127.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe