CID 85802751

3-isocyanatothiolan-2-one

Structural Information

Molecular Formula
C5H5NO2S
SMILES
C1CSC(=O)C1N=C=O
InChI
InChI=1S/C5H5NO2S/c7-3-6-4-1-2-9-5(4)8/h4H,1-2H2
InChIKey
RCEVODSWDXXEEP-UHFFFAOYSA-N
Compound name
3-isocyanatothiolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

143.0041 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 144.01138 126.1
[M+Na]+ 165.99332 134.7
[M-H]- 141.99682 131.5
[M+NH4]+ 161.03792 150.3
[M+K]+ 181.96726 133.5
[M+H-H2O]+ 126.00136 121.0
[M+HCOO]- 188.00230 147.9
[M+CH3COO]- 202.01795 173.2
[M+Na-2H]- 163.97877 128.9
[M]+ 143.00355 126.9
[M]- 143.00465 126.9
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.