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

8
Patents

176.99182 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.99910 132.3
[M+Na]+ 199.98104 141.7
[M-H]- 175.98454 137.3
[M+NH4]+ 195.02564 156.9
[M+K]+ 215.95498 138.7
[M+H-H2O]+ 159.98908 128.1
[M+HCOO]- 221.99002 148.1
[M+CH3COO]- 236.00567 177.0
[M+Na-2H]- 197.96649 134.4
[M]+ 176.99127 133.6
[M]- 176.99237 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