CID 2773859

5-chloro-2-(trifluoromethyl)benzoic acid

Structural Information

Molecular Formula
C8H4ClF3O2
SMILES
C1=CC(=C(C=C1Cl)C(=O)O)C(F)(F)F
InChI
InChI=1S/C8H4ClF3O2/c9-4-1-2-6(8(10,11)12)5(3-4)7(13)14/h1-3H,(H,13,14)
InChIKey
FWLFUSUVWNEKRN-UHFFFAOYSA-N
Compound name
5-chloro-2-(trifluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

87
Patents

223.9852 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.992476 136.1
[M+Na]+ 246.974418 146.8
[M-H]- 222.977924 135.3
[M+NH4]+ 242.019023 154.9
[M+K]+ 262.948358 142.3
[M+H-H2O]+ 206.982460 129.9
[M+HCOO]- 268.983401 150.0
[M+CH3COO]- 282.999051 183.7
[M+Na-2H]- 244.959866 140.5
[M]+ 223.98465142 134.1
[M]- 223.98574858 134.1
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