CID 71744214

2-chloro-5-(trifluoromethoxy)benzoic acid

Structural Information

Molecular Formula
C8H4ClF3O3
SMILES
C1=CC(=C(C=C1OC(F)(F)F)C(=O)O)Cl
InChI
InChI=1S/C8H4ClF3O3/c9-6-2-1-4(15-8(10,11)12)3-5(6)7(13)14/h1-3H,(H,13,14)
InChIKey
ISTISDWJBPDHOU-UHFFFAOYSA-N
Compound name
2-chloro-5-(trifluoromethoxy)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

239.9801 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.98738 138.9
[M+Na]+ 262.96932 149.5
[M-H]- 238.97282 138.1
[M+NH4]+ 258.01392 157.0
[M+K]+ 278.94326 145.6
[M+H-H2O]+ 222.97736 132.5
[M+HCOO]- 284.97830 153.0
[M+CH3COO]- 298.99395 185.8
[M+Na-2H]- 260.95477 143.4
[M]+ 239.97955 138.4
[M]- 239.98065 138.4
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

No patent data available for this compound.