CID 43806851

4-(3-methanesulfonylphenoxy)aniline

Structural Information

Molecular Formula

C₁₃H₁₃NO₃S

SMILES

CS(=O)(=O)C1=CC=CC(=C1)OC2=CC=C(C=C2)N

InChI

InChI=1S/C13H13NO3S/c1-18(15,16)13-4-2-3-12(9-13)17-11-7-5-10(14)6-8-11/h2-9H,14H2,1H3

InChIKey

KJADUWAWYMPMEK-UHFFFAOYSA-N

Compound name

4-(3-methylsulfonylphenoxy)aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 263.0616 Da
Monoisotopic Mass: 1.7
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]+	264.068876	156.5
[M+Na]+	286.050818	165.3
[M-H]-	262.054324	163.4
[M+NH4]+	281.095423	173.1
[M+K]+	302.024758	161.1
[M+H-H2O]+	246.058860	149.4
[M+HCOO]-	308.059801	175.8
[M+CH3COO]-	322.075451	194.3
[M+Na-2H]-	284.036266	161.0
[M]+	263.06105142	158.8
[M]-	263.06214858	158.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe