CID 11522058

2-[3,5-bis(trifluoromethyl)phenyl]propanoic acid

Structural Information

Molecular Formula
C11H8F6O2
SMILES
CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C(=O)O
InChI
InChI=1S/C11H8F6O2/c1-5(9(18)19)6-2-7(10(12,13)14)4-8(3-6)11(15,16)17/h2-5H,1H3,(H,18,19)
InChIKey
SFSCZXRNLPFPTP-UHFFFAOYSA-N
Compound name
2-[3,5-bis(trifluoromethyl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

286.04285 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.050126 153.6
[M+Na]+ 309.032068 162.6
[M-H]- 285.035574 148.8
[M+NH4]+ 304.076673 168.7
[M+K]+ 325.006008 159.2
[M+H-H2O]+ 269.040110 143.8
[M+HCOO]- 331.041051 165.1
[M+CH3COO]- 345.056701 198.3
[M+Na-2H]- 307.017516 154.6
[M]+ 286.04230142 145.3
[M]- 286.04339858 145.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe