CID 126111

1-ethylphenoxathiin 10,10-dioxide

Structural Information

Molecular Formula

C₁₄H₁₂O₃S

SMILES

CCC1=C2C(=CC=C1)OC3=CC=CC=C3S2(=O)=O

InChI

InChI=1S/C14H12O3S/c1-2-10-6-5-8-12-14(10)18(15,16)13-9-4-3-7-11(13)17-12/h3-9H,2H2,1H3

InChIKey

HQSRQKBSOOZLHH-UHFFFAOYSA-N

Compound name

1-ethylphenoxathiine 10,10-dioxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 40
Patents: 260.05072 Da
Monoisotopic Mass: 3.1
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]+	261.05800	152.8
[M+Na]+	283.03994	168.5
[M+NH4]+	278.08454	164.2
[M+K]+	299.01388	156.9
[M-H]-	259.04344	157.9
[M+Na-2H]-	281.02539	160.8
[M]+	260.05017	157.4
[M]-	260.05127	157.4

Literature stripe

literature stripe

Patent stripe

patents stripe