CID 888940

4-[(2,2,2-trifluoroethoxy)methyl]benzoic acid

Structural Information

Molecular Formula
C10H9F3O3
SMILES
C1=CC(=CC=C1COCC(F)(F)F)C(=O)O
InChI
InChI=1S/C10H9F3O3/c11-10(12,13)6-16-5-7-1-3-8(4-2-7)9(14)15/h1-4H,5-6H2,(H,14,15)
InChIKey
GSTMGMCOMQTWKP-UHFFFAOYSA-N
Compound name
4-(2,2,2-trifluoroethoxymethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

30
Patents

234.05038 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.057656 145.2
[M+Na]+ 257.039598 153.2
[M-H]- 233.043104 143.7
[M+NH4]+ 252.084203 162.3
[M+K]+ 273.013538 150.8
[M+H-H2O]+ 217.047640 137.2
[M+HCOO]- 279.048581 163.0
[M+CH3COO]- 293.064231 186.8
[M+Na-2H]- 255.025046 149.4
[M]+ 234.04983142 142.8
[M]- 234.05092858 142.8
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