CID 826737

191154-43-5

Structural Information

Molecular Formula
C13H7Cl2FO2S
SMILES
C1=CC(=C(C=C1F)C(=O)O)SC2=CC(=C(C=C2)Cl)Cl
InChI
InChI=1S/C13H7Cl2FO2S/c14-10-3-2-8(6-11(10)15)19-12-4-1-7(16)5-9(12)13(17)18/h1-6H,(H,17,18)
InChIKey
FARCVLAVXHVIDA-UHFFFAOYSA-N
Compound name
2-(3,4-dichlorophenyl)sulfanyl-5-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

315.9528 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.96008 158.1
[M+Na]+ 338.94202 169.3
[M-H]- 314.94552 162.8
[M+NH4]+ 333.98662 174.4
[M+K]+ 354.91596 161.8
[M+H-H2O]+ 298.95006 153.0
[M+HCOO]- 360.95100 165.3
[M+CH3COO]- 374.96665 199.7
[M+Na-2H]- 336.92747 158.2
[M]+ 315.95225 162.8
[M]- 315.95335 162.8
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