CID 54062039

3-chloro-2-(trifluoromethoxy)benzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

239.9801 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.987376 138.9
[M+Na]+ 262.969318 149.5
[M-H]- 238.972824 138.1
[M+NH4]+ 258.013923 157.0
[M+K]+ 278.943258 145.6
[M+H-H2O]+ 222.977360 132.5
[M+HCOO]- 284.978301 153.0
[M+CH3COO]- 298.993951 185.8
[M+Na-2H]- 260.954766 143.4
[M]+ 239.97955142 138.4
[M]- 239.98064858 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

patents stripe