CID 20134402

2-bromo-4-(methylsulfonyl)aniline

Structural Information

Molecular Formula

C₇H₈BrNO₂S

SMILES

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

InChI

InChI=1S/C7H8BrNO2S/c1-12(10,11)5-2-3-7(9)6(8)4-5/h2-4H,9H2,1H3

InChIKey

BZKULEPZXDVWPQ-UHFFFAOYSA-N

Compound name

2-bromo-4-methylsulfonylaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 192
Patents: 248.9459 Da
Monoisotopic Mass: 1.2
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]+	249.95318	132.6
[M+Na]+	271.93512	135.1
[M+NH4]+	266.97972	137.2
[M+K]+	287.90906	135.2
[M-H]-	247.93862	132.8
[M+Na-2H]-	269.92057	136.0
[M]+	248.94535	132.2
[M]-	248.94645	132.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe