CID 63109899

4-isocyanato-1lambda6-thiane-1,1-dione

Structural Information

Molecular Formula
C6H9NO3S
SMILES
C1CS(=O)(=O)CCC1N=C=O
InChI
InChI=1S/C6H9NO3S/c8-5-7-6-1-3-11(9,10)4-2-6/h6H,1-4H2
InChIKey
JCPPUJQADFCQBQ-UHFFFAOYSA-N
Compound name
4-isocyanatothiane 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

175.03032 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.037596 130.6
[M+Na]+ 198.019538 138.4
[M-H]- 174.023044 135.5
[M+NH4]+ 193.064143 153.4
[M+K]+ 213.993478 137.1
[M+H-H2O]+ 158.027580 125.7
[M+HCOO]- 220.028521 150.2
[M+CH3COO]- 234.044171 177.4
[M+Na-2H]- 196.004986 135.9
[M]+ 175.02977142 130.6
[M]- 175.03086858 130.6
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.