CID 123587

3,5-bis(trifluoromethyl)phenylacetic acid

Structural Information

Molecular Formula
C10H6F6O2
SMILES
C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)CC(=O)O
InChI
InChI=1S/C10H6F6O2/c11-9(12,13)6-1-5(3-8(17)18)2-7(4-6)10(14,15)16/h1-2,4H,3H2,(H,17,18)
InChIKey
PAWSKKHEEYTXSA-UHFFFAOYSA-N
Compound name
2-[3,5-bis(trifluoromethyl)phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

749
Patents

272.0272 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.034476 149.8
[M+Na]+ 295.016418 159.5
[M-H]- 271.019924 145.0
[M+NH4]+ 290.061023 165.6
[M+K]+ 310.990358 155.7
[M+H-H2O]+ 255.024460 140.0
[M+HCOO]- 317.025401 162.5
[M+CH3COO]- 331.041051 194.5
[M+Na-2H]- 293.001866 152.4
[M]+ 272.02665142 141.8
[M]- 272.02774858 141.8
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