CID 70369

Phenoxathiine 10,10-dioxide

Structural Information

Molecular Formula

C₁₂H₈O₃S

SMILES

C1=CC=C2C(=C1)OC3=CC=CC=C3S2(=O)=O

InChI

InChI=1S/C12H8O3S/c13-16(14)11-7-3-1-5-9(11)15-10-6-2-4-8-12(10)16/h1-8H

InChIKey

XJLRCPYQIPAQCA-UHFFFAOYSA-N

Compound name

phenoxathiine 10,10-dioxide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 347
Patents: 232.01941 Da
Monoisotopic Mass: 2.3
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]+	233.02669	143.9
[M+Na]+	255.00863	159.7
[M+NH4]+	250.05323	155.7
[M+K]+	270.98257	148.4
[M-H]-	231.01213	149.1
[M+Na-2H]-	252.99408	152.7
[M]+	232.01886	148.5
[M]-	232.01996	148.5

Literature stripe

literature stripe

Patent stripe

patents stripe