CID 156499670

Refchem:533658

Structural Information

Molecular Formula

C₅HBrClFO₂S

SMILES

C1(=C(SC(=C1Cl)Br)C(=O)O)F

InChI

InChI=1S/C5HBrClFO2S/c6-4-1(7)2(8)3(11-4)5(9)10/h(H,9,10)

InChIKey

HVPDXWBCWQTFJZ-UHFFFAOYSA-N

Compound name

5-bromo-4-chloro-3-fluorothiophene-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 257.85532 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]+	258.86260	133.9
[M+Na]+	280.84454	149.7
[M-H]-	256.84804	139.4
[M+NH4]+	275.88914	157.6
[M+K]+	296.81848	136.4
[M+H-H2O]+	240.85258	135.7
[M+HCOO]-	302.85352	145.9
[M+CH3COO]-	316.86917	184.9
[M+Na-2H]-	278.82999	136.1
[M]+	257.85477	155.2
[M]-	257.85587	155.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe