CID 3802362

3-chloro-5-(trifluoromethyl)benzoic acid

Structural Information

Molecular Formula
C8H4ClF3O2
SMILES
C1=C(C=C(C=C1C(F)(F)F)Cl)C(=O)O
InChI
InChI=1S/C8H4ClF3O2/c9-6-2-4(7(13)14)1-5(3-6)8(10,11)12/h1-3H,(H,13,14)
InChIKey
IDLOGBMWOUINGG-UHFFFAOYSA-N
Compound name
3-chloro-5-(trifluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

261
Patents

223.9852 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.99248 136.1
[M+Na]+ 246.97442 146.8
[M-H]- 222.97792 135.3
[M+NH4]+ 242.01902 154.9
[M+K]+ 262.94836 142.3
[M+H-H2O]+ 206.98246 129.9
[M+HCOO]- 268.98340 150.0
[M+CH3COO]- 282.99905 183.7
[M+Na-2H]- 244.95987 140.5
[M]+ 223.98465 134.1
[M]- 223.98575 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