CID 137963963

(3s)-3-isocyanatooxolan-2-one

Structural Information

Molecular Formula
C5H5NO3
SMILES
C1COC(=O)[C@H]1N=C=O
InChI
InChI=1S/C5H5NO3/c7-3-6-4-1-2-9-5(4)8/h4H,1-2H2/t4-/m0/s1
InChIKey
UPVFLZAJJGFECS-BYPYZUCNSA-N
Compound name
(3S)-3-isocyanatooxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

127.02694 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.034216 119.7
[M+Na]+ 150.016158 128.0
[M-H]- 126.019664 125.5
[M+NH4]+ 145.060763 142.6
[M+K]+ 165.990098 129.1
[M+H-H2O]+ 110.024200 114.7
[M+HCOO]- 172.025141 146.2
[M+CH3COO]- 186.040791 171.3
[M+Na-2H]- 148.001606 127.1
[M]+ 127.02639142 120.2
[M]- 127.02748858 120.2
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.