CID 84707680

1261438-80-5

Structural Information

Molecular Formula
C10H8ClF3O2
SMILES
C1=CC(=C(C(=C1)Cl)CCC(=O)O)C(F)(F)F
InChI
InChI=1S/C10H8ClF3O2/c11-8-3-1-2-7(10(12,13)14)6(8)4-5-9(15)16/h1-3H,4-5H2,(H,15,16)
InChIKey
JUIFCWMIUKROSB-UHFFFAOYSA-N
Compound name
3-[2-chloro-6-(trifluoromethyl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.0165 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.023776 145.7
[M+Na]+ 275.005718 155.6
[M-H]- 251.009224 144.6
[M+NH4]+ 270.050323 163.4
[M+K]+ 290.979658 150.6
[M+H-H2O]+ 235.013760 139.1
[M+HCOO]- 297.014701 159.0
[M+CH3COO]- 311.030351 189.7
[M+Na-2H]- 272.991166 149.0
[M]+ 252.01595142 144.5
[M]- 252.01704858 144.5
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

No patent data available for this compound.