CID 2769972

53515-21-2

Structural Information

Molecular Formula

C₈H₇BrO₃S

SMILES

C1=CSC(=C1)C(=O)C(CC(=O)O)Br

InChI

InChI=1S/C8H7BrO3S/c9-5(4-7(10)11)8(12)6-2-1-3-13-6/h1-3,5H,4H2,(H,10,11)

InChIKey

OAJPFDGCBARLHL-UHFFFAOYSA-N

Compound name

3-bromo-4-oxo-4-thiophen-2-ylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 261.92993 Da
Monoisotopic Mass: 1.9
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]+	262.93721	139.7
[M+Na]+	284.91915	139.4
[M+NH4]+	279.96375	143.4
[M+K]+	300.89309	142.0
[M-H]-	260.92265	137.9
[M+Na-2H]-	282.90460	140.3
[M]+	261.92938	138.0
[M]-	261.93048	138.0

Literature stripe

literature stripe

Patent stripe

patents stripe