CID 735907

3,5-bis(methylsulfonyl)aniline

Structural Information

Molecular Formula

C₈H₁₁NO₄S₂

SMILES

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

InChI

InChI=1S/C8H11NO4S2/c1-14(10,11)7-3-6(9)4-8(5-7)15(2,12)13/h3-5H,9H2,1-2H3

InChIKey

DLJOVNXLPVHDMZ-UHFFFAOYSA-N

Compound name

3,5-bis(methylsulfonyl)aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 249.01295 Da
Monoisotopic Mass: -0.3
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]+	250.02023	155.0
[M+Na]+	272.00217	164.1
[M+NH4]+	267.04677	161.1
[M+K]+	287.97611	157.4
[M-H]-	248.00567	154.4
[M+Na-2H]-	269.98762	158.1
[M]+	249.01240	156.9
[M]-	249.01350	156.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe