CID 2772222

3-isocyanato-1lambda6-thiolane-1,1-dione

Structural Information

Molecular Formula
C5H7NO3S
SMILES
C1CS(=O)(=O)CC1N=C=O
InChI
InChI=1S/C5H7NO3S/c7-4-6-5-1-2-10(8,9)3-5/h5H,1-3H2
InChIKey
URFQKKJWHVHXSO-UHFFFAOYSA-N
Compound name
3-isocyanatothiolane 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

161.01466 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.02194 127.4
[M+Na]+ 184.00388 136.8
[M-H]- 160.00738 132.9
[M+NH4]+ 179.04848 152.8
[M+K]+ 199.97782 135.7
[M+H-H2O]+ 144.01192 123.3
[M+HCOO]- 206.01286 149.6
[M+CH3COO]- 220.02851 174.0
[M+Na-2H]- 181.98933 131.9
[M]+ 161.01411 129.3
[M]- 161.01521 129.3
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

patents stripe