CID 79278

5339-62-8

Structural Information

Molecular Formula

C₉H₁₃NO₃S

SMILES

CCS(=O)(=O)C1=CC(=C(C=C1)OC)N

InChI

InChI=1S/C9H13NO3S/c1-3-14(11,12)7-4-5-9(13-2)8(10)6-7/h4-6H,3,10H2,1-2H3

InChIKey

XDLWNEUYUGKDTC-UHFFFAOYSA-N

Compound name

5-ethylsulfonyl-2-methoxyaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 144
Patents: 215.06161 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]+	216.06889	145.8
[M+Na]+	238.05083	156.6
[M+NH4]+	233.09543	153.1
[M+K]+	254.02477	150.0
[M-H]-	214.05433	146.8
[M+Na-2H]-	236.03628	150.7
[M]+	215.06106	148.0
[M]-	215.06216	148.0

Literature stripe

literature stripe

Patent stripe

patents stripe