CID 80611

4,5-dibromothenoic acid

Structural Information

Molecular Formula

C₅H₂Br₂O₂S

SMILES

C1=C(SC(=C1Br)Br)C(=O)O

InChI

InChI=1S/C5H2Br2O2S/c6-2-1-3(5(8)9)10-4(2)7/h1H,(H,8,9)

InChIKey

USFXRYVNRUMABJ-UHFFFAOYSA-N

Compound name

4,5-dibromothiophene-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 360
Patents: 283.81424 Da
Monoisotopic Mass: 3.2
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]+	284.82152	128.0
[M+Na]+	306.80346	141.3
[M-H]-	282.80696	134.9
[M+NH4]+	301.84806	149.4
[M+K]+	322.77740	125.5
[M+H-H2O]+	266.81150	137.0
[M+HCOO]-	328.81244	141.0
[M+CH3COO]-	342.82809	196.6
[M+Na-2H]-	304.78891	132.7
[M]+	283.81369	163.3
[M]-	283.81479	163.3

Literature stripe

literature stripe

Patent stripe

patents stripe