CID 22501940

3-methanesulfonyl-4-methoxyaniline

Structural Information

Molecular Formula

C₈H₁₁NO₃S

SMILES

COC1=C(C=C(C=C1)N)S(=O)(=O)C

InChI

InChI=1S/C8H11NO3S/c1-12-7-4-3-6(9)5-8(7)13(2,10)11/h3-5H,9H2,1-2H3

InChIKey

JATZCBRBGUIRIX-UHFFFAOYSA-N

Compound name

4-methoxy-3-methylsulfonylaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 201.04596 Da
Monoisotopic Mass: 0.1
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]+	202.05324	141.5
[M+Na]+	224.03518	152.4
[M+NH4]+	219.07978	149.0
[M+K]+	240.00912	146.1
[M-H]-	200.03868	142.6
[M+Na-2H]-	222.02063	146.6
[M]+	201.04541	143.7
[M]-	201.04651	143.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe