CID 4168584

3,4,5-trichloro-2-thiophenecarboxylic acid

Structural Information

Molecular Formula
C5HCl3O2S
SMILES
C1(=C(SC(=C1Cl)Cl)C(=O)O)Cl
InChI
InChI=1S/C5HCl3O2S/c6-1-2(7)4(8)11-3(1)5(9)10/h(H,9,10)
InChIKey
FVFYTPFJDMYLJS-UHFFFAOYSA-N
Compound name
3,4,5-trichlorothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

72
Patents

229.87628 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.88356 138.8
[M+Na]+ 252.86550 150.6
[M-H]- 228.86900 141.3
[M+NH4]+ 247.91010 160.1
[M+K]+ 268.83944 145.0
[M+H-H2O]+ 212.87354 137.7
[M+HCOO]- 274.87448 143.1
[M+CH3COO]- 288.89013 182.5
[M+Na-2H]- 250.85095 137.8
[M]+ 229.87573 143.3
[M]- 229.87683 143.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe