CID 71757612

2-[3-(pentafluoroethyl)phenoxy]acetic acid

Structural Information

Molecular Formula
C10H7F5O3
SMILES
C1=CC(=CC(=C1)OCC(=O)O)C(C(F)(F)F)(F)F
InChI
InChI=1S/C10H7F5O3/c11-9(12,10(13,14)15)6-2-1-3-7(4-6)18-5-8(16)17/h1-4H,5H2,(H,16,17)
InChIKey
CZCUJEUAIHDYFO-UHFFFAOYSA-N
Compound name
2-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.03152 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.03880 150.4
[M+Na]+ 293.02074 158.9
[M-H]- 269.02424 146.4
[M+NH4]+ 288.06534 165.8
[M+K]+ 308.99468 156.0
[M+H-H2O]+ 253.02878 141.0
[M+HCOO]- 315.02972 164.4
[M+CH3COO]- 329.04537 193.0
[M+Na-2H]- 291.00619 154.3
[M]+ 270.03097 144.8
[M]- 270.03207 144.8
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.