CID 59542522

1160720-62-6

Structural Information

Molecular Formula

C₇H₇BrO₂S

SMILES

CCC1=CC(=C(S1)Br)C(=O)O

InChI

InChI=1S/C7H7BrO2S/c1-2-4-3-5(7(9)10)6(8)11-4/h3H,2H2,1H3,(H,9,10)

InChIKey

YMYZOZVNKZZZJG-UHFFFAOYSA-N

Compound name

2-bromo-5-ethylthiophene-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 233.93501 Da
Monoisotopic Mass: 3.0
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]+	234.94229	136.1
[M+Na]+	256.92423	149.5
[M-H]-	232.92773	142.2
[M+NH4]+	251.96883	159.7
[M+K]+	272.89817	138.0
[M+H-H2O]+	216.93227	137.3
[M+HCOO]-	278.93321	152.8
[M+CH3COO]-	292.94886	183.4
[M+Na-2H]-	254.90968	138.7
[M]+	233.93446	157.1
[M]-	233.93556	157.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe