CID 72213777

3-isocyanato-3-methyloxetane

Structural Information

Molecular Formula
C5H7NO2
SMILES
CC1(COC1)N=C=O
InChI
InChI=1S/C5H7NO2/c1-5(6-4-7)2-8-3-5/h2-3H2,1H3
InChIKey
KQFZLTBYKCEPKI-UHFFFAOYSA-N
Compound name
3-isocyanato-3-methyloxetane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

113.047676 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 114.054952 115.3
[M+Na]+ 136.036894 122.1
[M-H]- 112.040400 121.4
[M+NH4]+ 131.081499 132.5
[M+K]+ 152.010834 126.9
[M+H-H2O]+ 96.044936 106.4
[M+HCOO]- 158.045877 140.2
[M+CH3COO]- 172.061527 174.2
[M+Na-2H]- 134.022342 125.8
[M]+ 113.04712742 125.4
[M]- 113.04822458 125.4
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.