CID 24701416

3-(2,2,2-trifluoroethoxy)propanoic acid

Structural Information

Molecular Formula
C5H7F3O3
SMILES
C(COCC(F)(F)F)C(=O)O
InChI
InChI=1S/C5H7F3O3/c6-5(7,8)3-11-2-1-4(9)10/h1-3H2,(H,9,10)
InChIKey
BLTBOTISMYWTBX-UHFFFAOYSA-N
Compound name
3-(2,2,2-trifluoroethoxy)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

172.03473 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.042006 129.6
[M+Na]+ 195.023948 137.4
[M-H]- 171.027454 124.8
[M+NH4]+ 190.068553 149.2
[M+K]+ 210.997888 136.9
[M+H-H2O]+ 155.031990 123.1
[M+HCOO]- 217.032931 147.5
[M+CH3COO]- 231.048581 175.3
[M+Na-2H]- 193.009396 134.5
[M]+ 172.03418142 127.3
[M]- 172.03527858 127.3
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