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]+ 128.03422 119.7
[M+Na]+ 150.01616 128.0
[M-H]- 126.01966 125.5
[M+NH4]+ 145.06076 142.6
[M+K]+ 165.99010 129.1
[M+H-H2O]+ 110.02420 114.7
[M+HCOO]- 172.02514 146.2
[M+CH3COO]- 186.04079 171.3
[M+Na-2H]- 148.00161 127.1
[M]+ 127.02639 120.2
[M]- 127.02749 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.