CID 126750024

4,5-dichloro-3-fluorothiophene-2-carboxylic acid

Structural Information

Molecular Formula
C5HCl2FO2S
SMILES
C1(=C(SC(=C1Cl)Cl)C(=O)O)F
InChI
InChI=1S/C5HCl2FO2S/c6-1-2(8)3(5(9)10)11-4(1)7/h(H,9,10)
InChIKey
PJVUDYYMBPNSCN-UHFFFAOYSA-N
Compound name
4,5-dichloro-3-fluorothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

213.90584 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.91312 133.1
[M+Na]+ 236.89506 145.3
[M-H]- 212.89856 135.3
[M+NH4]+ 231.93966 155.2
[M+K]+ 252.86900 140.0
[M+H-H2O]+ 196.90310 130.3
[M+HCOO]- 258.90404 141.8
[M+CH3COO]- 272.91969 179.4
[M+Na-2H]- 234.88051 132.7
[M]+ 213.90529 136.9
[M]- 213.90639 136.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe