CID 89686659

2-methyl-2-(2,2,2-trifluoroethoxy)propanoic acid

Structural Information

Molecular Formula
C6H9F3O3
SMILES
CC(C)(C(=O)O)OCC(F)(F)F
InChI
InChI=1S/C6H9F3O3/c1-5(2,4(10)11)12-3-6(7,8)9/h3H2,1-2H3,(H,10,11)
InChIKey
KEJWSARWZKLMRW-UHFFFAOYSA-N
Compound name
2-methyl-2-(2,2,2-trifluoroethoxy)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

186.05038 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.05766 133.5
[M+Na]+ 209.03960 141.4
[M-H]- 185.04310 128.9
[M+NH4]+ 204.08420 152.7
[M+K]+ 225.01354 141.1
[M+H-H2O]+ 169.04764 127.5
[M+HCOO]- 231.04858 149.5
[M+CH3COO]- 245.06423 178.7
[M+Na-2H]- 207.02505 138.8
[M]+ 186.04983 131.0
[M]- 186.05093 131.0
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