CID 17390281

2-bromo-5-methanesulfonylthiophene

Structural Information

Molecular Formula

C₅H₅BrO₂S₂

SMILES

CS(=O)(=O)C1=CC=C(S1)Br

InChI

InChI=1S/C5H5BrO2S2/c1-10(7,8)5-3-2-4(6)9-5/h2-3H,1H3

InChIKey

UXQCEWGVFVQJAP-UHFFFAOYSA-N

Compound name

2-bromo-5-methylsulfonylthiophene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 81
Patents: 239.89143 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]+	240.89871	128.6
[M+Na]+	262.88065	143.9
[M-H]-	238.88415	136.2
[M+NH4]+	257.92525	152.9
[M+K]+	278.85459	131.9
[M+H-H2O]+	222.88869	130.6
[M+HCOO]-	284.88963	142.0
[M+CH3COO]-	298.90528	182.6
[M+Na-2H]-	260.86610	133.5
[M]+	239.89088	150.6
[M]-	239.89198	150.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe