CID 145915735

3-isocyanooxetane

Structural Information

Molecular Formula
C4H5NO
SMILES
[C-]#[N+]C1COC1
InChI
InChI=1S/C4H5NO/c1-5-4-2-6-3-4/h4H,2-3H2
InChIKey
DMWWEEPAORDSGN-UHFFFAOYSA-N
Compound name
3-isocyanooxetane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

83.03712 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 84.044396 105.4
[M+Na]+ 106.02634 113.3
[M-H]- 82.029844 108.4
[M+NH4]+ 101.07094 119.3
[M+K]+ 122.00028 113.5
[M+H-H2O]+ 66.034380 94.7
[M+HCOO]- 128.03532 123.7
[M+CH3COO]- 142.05097 171.7
[M+Na-2H]- 104.01179 115.5
[M]+ 83.036571 105.1
[M]- 83.037669 105.1
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.