CID 12346297

5-bromo-2-methylbenzo[b]thiophene-1,1-dioxide

Structural Information

Molecular Formula

C₉H₇BrO₂S

SMILES

CC1=CC2=C(S1(=O)=O)C=CC(=C2)Br

InChI

InChI=1S/C9H7BrO2S/c1-6-4-7-5-8(10)2-3-9(7)13(6,11)12/h2-5H,1H3

InChIKey

BOTHUOPKKBBNRR-UHFFFAOYSA-N

Compound name

5-bromo-2-methyl-1-benzothiophene 1,1-dioxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
Patents: 257.935 Da
Monoisotopic Mass: 2.4
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]+	258.94228	135.7
[M+Na]+	280.92422	152.2
[M-H]-	256.92772	144.7
[M+NH4]+	275.96882	162.5
[M+K]+	296.89816	140.6
[M+H-H2O]+	240.93226	138.5
[M+HCOO]-	302.93320	154.6
[M+CH3COO]-	316.94885	188.1
[M+Na-2H]-	278.90967	142.9
[M]+	257.93445	159.4
[M]-	257.93555	159.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe