CID 2736172

2,4-bis(trifluoromethyl)phenylacetic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

84
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

No literature data available for this compound.

Patent stripe

patents stripe