CID 21660694

3,4-bis(trifluoromethyl)benzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

103
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 145.0
[M+Na]+ 281.00076 155.1
[M-H]- 257.00426 140.4
[M+NH4]+ 276.04536 161.3
[M+K]+ 296.97470 151.6
[M+H-H2O]+ 241.00880 135.4
[M+HCOO]- 303.00974 158.1
[M+CH3COO]- 317.02539 191.5
[M+Na-2H]- 278.98621 148.1
[M]+ 258.01099 136.6
[M]- 258.01209 136.6
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