CID 15489748

189955-79-1

Structural Information

Molecular Formula

C₁₁H₁₃BrO₃S

SMILES

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

InChI

InChI=1S/C11H13BrO3S/c1-11(2,12)10(13)8-4-6-9(7-5-8)16(3,14)15/h4-7H,1-3H3

InChIKey

XYJYOXRPGNOGEP-UHFFFAOYSA-N

Compound name

2-bromo-2-methyl-1-(4-methylsulfonylphenyl)propan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 58
Patents: 303.97687 Da
Monoisotopic Mass: 2.2
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]+	304.98415	150.4
[M+Na]+	326.96609	162.4
[M-H]-	302.96959	157.2
[M+NH4]+	322.01069	169.9
[M+K]+	342.94003	150.9
[M+H-H2O]+	286.97413	151.2
[M+HCOO]-	348.97507	164.3
[M+CH3COO]-	362.99072	196.9
[M+Na-2H]-	324.95154	156.3
[M]+	303.97632	172.6
[M]-	303.97742	172.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe