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]+ 287.050126 154.6
[M+Na]+ 309.032068 163.9
[M-H]- 285.035574 149.7
[M+NH4]+ 304.076673 169.8
[M+K]+ 325.006008 159.9
[M+H-H2O]+ 269.040110 144.6
[M+HCOO]- 331.041051 167.0
[M+CH3COO]- 345.056701 197.4
[M+Na-2H]- 307.017516 156.7
[M]+ 286.04230142 147.0
[M]- 286.04339858 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