CID 4369452

1,2,5-thiadiazolidin-3-one-1,1-dioxide

Structural Information

Molecular Formula
C8H8N2O3S
SMILES
C1C(=O)NS(=O)(=O)N1C2=CC=CC=C2
InChI
InChI=1S/C8H8N2O3S/c11-8-6-10(14(12,13)9-8)7-4-2-1-3-5-7/h1-5H,6H2,(H,9,11)
InChIKey
LDCZCUKQWRZSDT-UHFFFAOYSA-N
Compound name
1,1-dioxo-5-phenyl-1,2,5-thiadiazolidin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

23
Patents

212.02556 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.03284 141.0
[M+Na]+ 235.01478 151.5
[M-H]- 211.01828 144.7
[M+NH4]+ 230.05938 160.7
[M+K]+ 250.98872 147.8
[M+H-H2O]+ 195.02282 135.1
[M+HCOO]- 257.02376 157.4
[M+CH3COO]- 271.03941 176.8
[M+Na-2H]- 233.00023 144.0
[M]+ 212.02501 140.9
[M]- 212.02611 140.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe