CID 22316785

4-methanesulfonyl-2-methoxyaniline

Structural Information

Molecular Formula

C₈H₁₁NO₃S

SMILES

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

InChI

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

InChIKey

FBZRMLLLOMNOLJ-UHFFFAOYSA-N

Compound name

2-methoxy-4-methylsulfonylaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 118
Patents: 201.04596 Da
Monoisotopic Mass: 0.5
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]+	202.053236	139.3
[M+Na]+	224.035178	148.7
[M-H]-	200.038684	143.4
[M+NH4]+	219.079783	158.8
[M+K]+	240.009118	146.2
[M+H-H2O]+	184.043220	133.8
[M+HCOO]-	246.044161	158.6
[M+CH3COO]-	260.059811	183.5
[M+Na-2H]-	222.020626	143.5
[M]+	201.04541142	142.3
[M]-	201.04650858	142.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe