CID 688182

2-chloro-5-(trifluoromethyl)benzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

590
Patents

223.9852 Da
Monoisotopic Mass

3.7
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

literature stripe

Patent stripe

patents stripe