CID 2772221

3-isothiocyanato-1lambda6-thiolane-1,1-dione

Structural Information

Molecular Formula
C5H7NO2S2
SMILES
C1CS(=O)(=O)CC1N=C=S
InChI
InChI=1S/C5H7NO2S2/c7-10(8)2-1-5(3-10)6-4-9/h5H,1-3H2
InChIKey
PSOFIRZPDGOPJE-UHFFFAOYSA-N
Compound name
3-isothiocyanatothiolane 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

176.99182 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.999096 132.3
[M+Na]+ 199.981038 141.7
[M-H]- 175.984544 137.3
[M+NH4]+ 195.025643 156.9
[M+K]+ 215.954978 138.7
[M+H-H2O]+ 159.989080 128.1
[M+HCOO]- 221.990021 148.1
[M+CH3COO]- 236.005671 177.0
[M+Na-2H]- 197.966486 134.4
[M]+ 176.99127142 133.6
[M]- 176.99236858 133.6
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

patents stripe