CID 84707680

Benzenepropanoic acid, 2-chloro-6-(trifluoromethyl)-

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]+ 253.02378 145.7
[M+Na]+ 275.00572 155.6
[M-H]- 251.00922 144.6
[M+NH4]+ 270.05032 163.4
[M+K]+ 290.97966 150.6
[M+H-H2O]+ 235.01376 139.1
[M+HCOO]- 297.01470 159.0
[M+CH3COO]- 311.03035 189.7
[M+Na-2H]- 272.99117 149.0
[M]+ 252.01595 144.5
[M]- 252.01705 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.