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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	177.032836	133.3
[M+Na]+	199.014778	144.0
[M-H]-	175.018284	134.5
[M+NH4]+	194.059383	157.4
[M+K]+	214.988718	141.9
[M+H-H2O]+	159.022820	129.4
[M+HCOO]-	221.023761	148.3
[M+CH3COO]-	235.039411	170.5
[M+Na-2H]-	197.000226	135.2
[M]+	176.02501142	133.1
[M]-	176.02610858	133.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.