CID 108339

Einecs 259-672-0

Structural Information

Molecular Formula

C₉H₁₀BrNO₃S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)C(C(=O)N)Br

InChI

InChI=1S/C9H10BrNO3S/c1-6-2-4-7(5-3-6)15(13,14)8(10)9(11)12/h2-5,8H,1H3,(H2,11,12)

InChIKey

WLSZSLYALIHGPS-UHFFFAOYSA-N

Compound name

2-bromo-2-(4-methylphenyl)sulfonylacetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 348
Patents: 290.95648 Da
Monoisotopic Mass: 1.4
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]+	291.96376	146.0
[M+Na]+	313.94570	156.9
[M-H]-	289.94920	152.0
[M+NH4]+	308.99030	165.0
[M+K]+	329.91964	145.0
[M+H-H2O]+	273.95374	145.6
[M+HCOO]-	335.95468	161.0
[M+CH3COO]-	349.97033	195.7
[M+Na-2H]-	311.93115	150.1
[M]+	290.95593	165.5
[M]-	290.95703	165.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe