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

20
Patents

161.01466 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.021936 127.4
[M+Na]+ 184.003878 136.8
[M-H]- 160.007384 132.9
[M+NH4]+ 179.048483 152.8
[M+K]+ 199.977818 135.7
[M+H-H2O]+ 144.011920 123.3
[M+HCOO]- 206.012861 149.6
[M+CH3COO]- 220.028511 174.0
[M+Na-2H]- 181.989326 131.9
[M]+ 161.01411142 129.3
[M]- 161.01520858 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