CID 3044067

56714-11-5

Structural Information

Molecular Formula

C₁₀H₁₂N₂O₂S

SMILES

C1C2C(CS1(=O)=O)NC3=CC=CC=C3N2

InChI

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

InChIKey

NWKHHQLOAXTGLM-UHFFFAOYSA-N

Compound name

1,3,3a,4,9,9a-hexahydrothieno[3,4-b]quinoxaline 2,2-dioxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 224.06195 Da
Monoisotopic Mass: 0.9
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]+	225.069226	145.3
[M+Na]+	247.051168	155.0
[M-H]-	223.054674	145.4
[M+NH4]+	242.095773	166.1
[M+K]+	263.025108	149.6
[M+H-H2O]+	207.059210	140.1
[M+HCOO]-	269.060151	156.0
[M+CH3COO]-	283.075801	156.8
[M+Na-2H]-	245.036616	149.9
[M]+	224.06140142	142.6
[M]-	224.06249858	142.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe