CID 47002917

3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoic acid

Structural Information

Molecular Formula
C12H13F3O4
SMILES
COC1=C(C=CC(=C1)CCC(=O)O)OCC(F)(F)F
InChI
InChI=1S/C12H13F3O4/c1-18-10-6-8(3-5-11(16)17)2-4-9(10)19-7-12(13,14)15/h2,4,6H,3,5,7H2,1H3,(H,16,17)
InChIKey
JRQVSAGJQBOIDQ-UHFFFAOYSA-N
Compound name
3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.0766 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.08388 157.0
[M+Na]+ 301.06582 164.9
[M-H]- 277.06932 155.4
[M+NH4]+ 296.11042 172.5
[M+K]+ 317.03976 162.6
[M+H-H2O]+ 261.07386 148.5
[M+HCOO]- 323.07480 174.3
[M+CH3COO]- 337.09045 196.1
[M+Na-2H]- 299.05127 159.6
[M]+ 278.07605 157.1
[M]- 278.07715 157.1
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

No patent data available for this compound.