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]+ 176.03760 130.6
[M+Na]+ 198.01954 138.4
[M-H]- 174.02304 135.5
[M+NH4]+ 193.06414 153.4
[M+K]+ 213.99348 137.1
[M+H-H2O]+ 158.02758 125.7
[M+HCOO]- 220.02852 150.2
[M+CH3COO]- 234.04417 177.4
[M+Na-2H]- 196.00499 135.9
[M]+ 175.02977 130.6
[M]- 175.03087 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.