CID 70360

Phenoxathiin, 10-oxide

Structural Information

Molecular Formula

C₁₂H₈O₂S

SMILES

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

InChI

InChI=1S/C12H8O2S/c13-15-11-7-3-1-5-9(11)14-10-6-2-4-8-12(10)15/h1-8H

InChIKey

ZESLIAUQVGLCIA-UHFFFAOYSA-N

Compound name

phenoxathiine 10-oxide

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 6
References: 152
Patents: 216.0245 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]+	217.031776	138.3
[M+Na]+	239.013718	148.9
[M-H]-	215.017224	145.1
[M+NH4]+	234.058323	158.6
[M+K]+	254.987658	145.9
[M+H-H2O]+	199.021760	132.6
[M+HCOO]-	261.022701	155.2
[M+CH3COO]-	275.038351	152.5
[M+Na-2H]-	236.999166	147.3
[M]+	216.02395142	141.4
[M]-	216.02504858	141.4

Literature stripe

literature stripe

Patent stripe

patents stripe