CID 4445975

302912-03-4

Structural Information

Molecular Formula
C11H8F6O2
SMILES
C1=CC(=C(C=C1C(F)(F)F)CCC(=O)O)C(F)(F)F
InChI
InChI=1S/C11H8F6O2/c12-10(13,14)7-2-3-8(11(15,16)17)6(5-7)1-4-9(18)19/h2-3,5H,1,4H2,(H,18,19)
InChIKey
CHIXRVUEUZNLNI-UHFFFAOYSA-N
Compound name
3-[2,5-bis(trifluoromethyl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
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 154.6
[M+Na]+ 309.03207 163.9
[M-H]- 285.03557 149.7
[M+NH4]+ 304.07667 169.8
[M+K]+ 325.00601 159.9
[M+H-H2O]+ 269.04011 144.6
[M+HCOO]- 331.04105 167.0
[M+CH3COO]- 345.05670 197.4
[M+Na-2H]- 307.01752 156.7
[M]+ 286.04230 147.0
[M]- 286.04340 147.0
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