CID 12889

3,5-bis(trifluoromethyl)benzoic acid

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1500
Patents

258.01154 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.018816 145.0
[M+Na]+ 281.000758 155.1
[M-H]- 257.004264 140.4
[M+NH4]+ 276.045363 161.3
[M+K]+ 296.974698 151.6
[M+H-H2O]+ 241.008800 135.4
[M+HCOO]- 303.009741 158.1
[M+CH3COO]- 317.025391 191.5
[M+Na-2H]- 278.986206 148.1
[M]+ 258.01099142 136.6
[M]- 258.01208858 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