CID 59441962

895636-32-5

Structural Information

Molecular Formula

C₉H₁₃NO₃S

SMILES

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

InChI

InChI=1S/C9H13NO3S/c1-13-9-5-7(3-4-8(9)10)6-14(2,11)12/h3-5H,6,10H2,1-2H3

InChIKey

PZLCXJUWHJKMLK-UHFFFAOYSA-N

Compound name

2-methoxy-4-(methylsulfonylmethyl)aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 215.06161 Da
Monoisotopic Mass: 0.4
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

No literature data available for this compound.

Patent stripe

patents stripe