CID 2773754

3-chloro-2-fluoro-6-(trifluoromethyl)benzoic acid

Structural Information

Molecular Formula
C8H3ClF4O2
SMILES
C1=CC(=C(C(=C1C(F)(F)F)C(=O)O)F)Cl
InChI
InChI=1S/C8H3ClF4O2/c9-4-2-1-3(8(11,12)13)5(6(4)10)7(14)15/h1-2H,(H,14,15)
InChIKey
PCNHWBAPTNAREE-UHFFFAOYSA-N
Compound name
3-chloro-2-fluoro-6-(trifluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

241.97577 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.98305 137.9
[M+Na]+ 264.96499 149.5
[M-H]- 240.96849 136.1
[M+NH4]+ 260.00959 156.2
[M+K]+ 280.93893 144.7
[M+H-H2O]+ 224.97303 130.9
[M+HCOO]- 286.97397 150.7
[M+CH3COO]- 300.98962 187.8
[M+Na-2H]- 262.95044 141.0
[M]+ 241.97522 135.0
[M]- 241.97632 135.0
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