CID 1268098

181772-16-7

Structural Information

Molecular Formula
C11H8F6O2
SMILES
C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)CCC(=O)O
InChI
InChI=1S/C11H8F6O2/c12-10(13,14)7-3-6(1-2-9(18)19)4-8(5-7)11(15,16)17/h3-5H,1-2H2,(H,18,19)
InChIKey
LISLXJGPJUAEHU-UHFFFAOYSA-N
Compound name
3-[3,5-bis(trifluoromethyl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

91
Patents

286.04285 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.05013 174.3
[M+Na]+ 309.03207 178.6
[M+NH4]+ 304.07667 175.6
[M+K]+ 325.00601 174.9
[M-H]- 285.03557 166.8
[M+Na-2H]- 307.01752 173.7
[M]+ 286.04230 172.3
[M]- 286.04340 172.3
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