CID 141752

2,4-bis(trifluoromethyl)benzoic acid

Structural Information

Molecular Formula
C9H4F6O2
SMILES
C1=CC(=C(C=C1C(F)(F)F)C(F)(F)F)C(=O)O
InChI
InChI=1S/C9H4F6O2/c10-8(11,12)4-1-2-5(7(16)17)6(3-4)9(13,14)15/h1-3H,(H,16,17)
InChIKey
JTOIZLCQNWWDCN-UHFFFAOYSA-N
Compound name
2,4-bis(trifluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

403
Patents

258.01154 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.01882 167.9
[M+Na]+ 281.00076 172.5
[M+NH4]+ 276.04536 169.5
[M+K]+ 296.97470 169.2
[M-H]- 257.00426 160.5
[M+Na-2H]- 278.98621 167.7
[M]+ 258.01099 166.0
[M]- 258.01209 166.0
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