CID 45116096

176673-08-8

Structural Information

Molecular Formula
C5H8N2O3S
SMILES
C1C[C@H]2C(=O)NS(=O)(=O)N2C1
InChI
InChI=1S/C5H8N2O3S/c8-5-4-2-1-3-7(4)11(9,10)6-5/h4H,1-3H2,(H,6,8)/t4-/m0/s1
InChIKey
AMZLQADVZUGEDR-BYPYZUCNSA-N
Compound name
(3aS)-1,1-dioxo-3a,4,5,6-tetrahydropyrrolo[1,2-b][1,2,5]thiadiazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

176.02556 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.03284 133.3
[M+Na]+ 199.01478 144.0
[M-H]- 175.01828 134.5
[M+NH4]+ 194.05938 157.4
[M+K]+ 214.98872 141.9
[M+H-H2O]+ 159.02282 129.4
[M+HCOO]- 221.02376 148.3
[M+CH3COO]- 235.03941 170.5
[M+Na-2H]- 197.00023 135.2
[M]+ 176.02501 133.1
[M]- 176.02611 133.1
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

No patent data available for this compound.