CID 4328596

5-(3,4-dichlorophenyl)thiophene-2-carboxylic acid

Structural Information

Molecular Formula
C11H6Cl2O2S
SMILES
C1=CC(=C(C=C1C2=CC=C(S2)C(=O)O)Cl)Cl
InChI
InChI=1S/C11H6Cl2O2S/c12-7-2-1-6(5-8(7)13)9-3-4-10(16-9)11(14)15/h1-5H,(H,14,15)
InChIKey
DTTQYQNEMXQJDH-UHFFFAOYSA-N
Compound name
5-(3,4-dichlorophenyl)thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.94656 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.953836 153.7
[M+Na]+ 294.935778 165.1
[M-H]- 270.939284 160.1
[M+NH4]+ 289.980383 173.5
[M+K]+ 310.909718 158.5
[M+H-H2O]+ 254.943820 150.2
[M+HCOO]- 316.944761 163.3
[M+CH3COO]- 330.960411 190.0
[M+Na-2H]- 292.921226 153.1
[M]+ 271.94601142 158.9
[M]- 271.94710858 158.9
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

No patent data available for this compound.