CID 4738453

2-(2,2,2-trifluoroethoxy)acetic acid

Structural Information

Molecular Formula
C4H5F3O3
SMILES
C(C(=O)O)OCC(F)(F)F
InChI
InChI=1S/C4H5F3O3/c5-4(6,7)2-10-1-3(8)9/h1-2H2,(H,8,9)
InChIKey
ICSOIMDWVVEKBW-UHFFFAOYSA-N
Compound name
2-(2,2,2-trifluoroethoxy)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

161
Patents

158.01907 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.026346 124.9
[M+Na]+ 181.008288 133.1
[M-H]- 157.011794 120.2
[M+NH4]+ 176.052893 145.0
[M+K]+ 196.982228 132.8
[M+H-H2O]+ 141.016330 118.5
[M+HCOO]- 203.017271 143.0
[M+CH3COO]- 217.032921 172.2
[M+Na-2H]- 178.993736 130.3
[M]+ 158.01852142 122.1
[M]- 158.01961858 122.1
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