CID 123492262

854630-37-8

Structural Information

Molecular Formula

C₆H₄Br₂O₂S

SMILES

CC1=C(SC(=C1C(=O)O)Br)Br

InChI

InChI=1S/C6H4Br2O2S/c1-2-3(6(9)10)5(8)11-4(2)7/h1H3,(H,9,10)

InChIKey

AWAZKJONRRUEAP-UHFFFAOYSA-N

Compound name

2,5-dibromo-4-methylthiophene-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 297.8299 Da
Monoisotopic Mass: 3.5
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]+	298.83718	131.1
[M+Na]+	320.81912	144.6
[M-H]-	296.82262	138.1
[M+NH4]+	315.86372	152.3
[M+K]+	336.79306	128.6
[M+H-H2O]+	280.82716	140.0
[M+HCOO]-	342.82810	143.8
[M+CH3COO]-	356.84375	199.7
[M+Na-2H]-	318.80457	134.9
[M]+	297.82935	166.9
[M]-	297.83045	166.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe