CID 17750699

886501-02-6

Structural Information

Molecular Formula
C9H6ClF3O3
SMILES
C1=CC(=C(C=C1CC(=O)O)OC(F)(F)F)Cl
InChI
InChI=1S/C9H6ClF3O3/c10-6-2-1-5(4-8(14)15)3-7(6)16-9(11,12)13/h1-3H,4H2,(H,14,15)
InChIKey
JLISEZFNOVSYFN-UHFFFAOYSA-N
Compound name
2-[4-chloro-3-(trifluoromethoxy)phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

253.99576 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.00304 143.7
[M+Na]+ 276.98498 153.9
[M-H]- 252.98848 142.8
[M+NH4]+ 272.02958 161.3
[M+K]+ 292.95892 149.8
[M+H-H2O]+ 236.99302 137.1
[M+HCOO]- 298.99396 157.5
[M+CH3COO]- 313.00961 188.8
[M+Na-2H]- 274.97043 147.7
[M]+ 253.99521 143.6
[M]- 253.99631 143.6
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