CID 10802256

3,5-bis(trifluoromethyl)-2-hydroxybenzoic acid

Structural Information

Molecular Formula
C9H4F6O3
SMILES
C1=C(C=C(C(=C1C(=O)O)O)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C9H4F6O3/c10-8(11,12)3-1-4(7(17)18)6(16)5(2-3)9(13,14)15/h1-2,16H,(H,17,18)
InChIKey
PTFWCFCPBWEUKS-UHFFFAOYSA-N
Compound name
2-hydroxy-3,5-bis(trifluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

274.00647 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.01375 147.9
[M+Na]+ 296.99569 158.3
[M-H]- 272.99919 142.2
[M+NH4]+ 292.04029 163.0
[M+K]+ 312.96963 154.6
[M+H-H2O]+ 257.00373 138.6
[M+HCOO]- 319.00467 159.6
[M+CH3COO]- 333.02032 192.3
[M+Na-2H]- 294.98114 150.0
[M]+ 274.00592 139.4
[M]- 274.00702 139.4
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