CID 46737484

916420-37-6

Structural Information

Molecular Formula
C10H8F4O2
SMILES
C1=CC(=C(C(=C1)C(F)(F)F)F)CCC(=O)O
InChI
InChI=1S/C10H8F4O2/c11-9-6(4-5-8(15)16)2-1-3-7(9)10(12,13)14/h1-3H,4-5H2,(H,15,16)
InChIKey
BECBKFBRQWIGIE-UHFFFAOYSA-N
Compound name
3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

236.04604 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.053316 144.3
[M+Na]+ 259.035258 153.4
[M-H]- 235.038764 141.8
[M+NH4]+ 254.079863 161.6
[M+K]+ 275.009198 150.0
[M+H-H2O]+ 219.043300 135.8
[M+HCOO]- 281.044241 160.8
[M+CH3COO]- 295.059891 188.8
[M+Na-2H]- 257.020706 147.2
[M]+ 236.04549142 139.6
[M]- 236.04658858 139.6
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