CID 68665597

50451-89-3

Structural Information

Molecular Formula

C₉H₅BrO₂S

SMILES

C1=CC=C2C(=C1)C(=C(S2)Br)C(=O)O

InChI

InChI=1S/C9H5BrO2S/c10-8-7(9(11)12)5-3-1-2-4-6(5)13-8/h1-4H,(H,11,12)

InChIKey

MGNSSFGSAJGIBM-UHFFFAOYSA-N

Compound name

2-bromo-1-benzothiophene-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 255.91936 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]+	256.92664	135.3
[M+Na]+	278.90858	138.9
[M+NH4]+	273.95318	141.1
[M+K]+	294.88252	139.3
[M-H]-	254.91208	135.9
[M+Na-2H]-	276.89403	138.6
[M]+	255.91881	135.2
[M]-	255.91991	135.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe