CID 82419002

3-isocyanatooxetane

Structural Information

Molecular Formula
C4H5NO2
SMILES
C1C(CO1)N=C=O
InChI
InChI=1S/C4H5NO2/c6-3-5-4-1-7-2-4/h4H,1-2H2
InChIKey
QQWZMVOASAQEEO-UHFFFAOYSA-N
Compound name
3-isocyanatooxetane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

99.03203 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 100.03931 109.7
[M+Na]+ 122.02125 116.1
[M-H]- 98.024754 115.5
[M+NH4]+ 117.06585 125.5
[M+K]+ 137.99519 121.1
[M+H-H2O]+ 82.029290 99.6
[M+HCOO]- 144.03023 134.9
[M+CH3COO]- 158.04588 171.7
[M+Na-2H]- 120.00670 119.8
[M]+ 99.031481 119.1
[M]- 99.032579 119.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.