CID 90618

2,6-bis(trifluoromethyl)benzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

3
References

594
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

literature stripe

Patent stripe

patents stripe