CID 118354476

2137989-56-9

Structural Information

Molecular Formula

C₅H₁₁N₃O₂S

SMILES

C1CN2C(CN1)CNS2(=O)=O

InChI

InChI=1S/C5H11N3O2S/c9-11(10)7-4-5-3-6-1-2-8(5)11/h5-7H,1-4H2

InChIKey

QKRGRMSPFMZGHE-UHFFFAOYSA-N

Compound name

3,3a,4,5,6,7-hexahydro-2H-[1,2,5]thiadiazolo[2,3-a]pyrazine 1,1-dioxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 177.0572 Da
Monoisotopic Mass: -1.6
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]+	178.06448	135.0
[M+Na]+	200.04642	143.3
[M-H]-	176.04992	132.4
[M+NH4]+	195.09102	154.9
[M+K]+	216.02036	140.1
[M+H-H2O]+	160.05446	129.5
[M+HCOO]-	222.05540	144.6
[M+CH3COO]-	236.07105	146.1
[M+Na-2H]-	198.03187	138.2
[M]+	177.05665	130.0
[M]-	177.05775	130.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe