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

82
Patents

272.0272 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.03448 149.8
[M+Na]+ 295.01642 159.5
[M-H]- 271.01992 145.0
[M+NH4]+ 290.06102 165.6
[M+K]+ 310.99036 155.7
[M+H-H2O]+ 255.02446 140.0
[M+HCOO]- 317.02540 162.5
[M+CH3COO]- 331.04105 194.5
[M+Na-2H]- 293.00187 152.4
[M]+ 272.02665 141.8
[M]- 272.02775 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