CID 637863

175340-20-2

Structural Information

Molecular Formula

C₁₀H₁₂N₂O₂S

SMILES

C1C[C@@H]2NS(=O)(=O)C3=CC=CC=C3N2C1

InChI

InChI=1S/C10H12N2O2S/c13-15(14)9-5-2-1-4-8(9)12-7-3-6-10(12)11-15/h1-2,4-5,10-11H,3,6-7H2/t10-/m1/s1

InChIKey

MNTIJYGEITVWHU-SNVBAGLBSA-N

Compound name

(3aS)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 19
References: 31
Patents: 224.06195 Da
Monoisotopic Mass: 1.4
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]+	225.06923	145.1
[M+Na]+	247.05117	155.1
[M-H]-	223.05467	146.6
[M+NH4]+	242.09577	166.6
[M+K]+	263.02511	150.6
[M+H-H2O]+	207.05921	139.5
[M+HCOO]-	269.06015	157.3
[M+CH3COO]-	283.07580	157.2
[M+Na-2H]-	245.03662	150.0
[M]+	224.06140	144.1
[M]-	224.06250	144.1

Literature stripe

literature stripe

Patent stripe

patents stripe