CID 25817813

(2s)-2-(4-bromo-2-fluorophenoxy)propanoic acid

Structural Information

Molecular Formula
C9H8BrFO3
SMILES
C[C@@H](C(=O)O)OC1=C(C=C(C=C1)Br)F
InChI
InChI=1S/C9H8BrFO3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)/t5-/m0/s1
InChIKey
NMGJVXVNSXGUAR-YFKPBYRVSA-N
Compound name
(2S)-2-(4-bromo-2-fluorophenoxy)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

261.96408 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.97136 146.5
[M+Na]+ 284.95330 157.7
[M-H]- 260.95680 150.5
[M+NH4]+ 279.99790 166.1
[M+K]+ 300.92724 147.2
[M+H-H2O]+ 244.96134 145.7
[M+HCOO]- 306.96228 164.8
[M+CH3COO]- 320.97793 190.6
[M+Na-2H]- 282.93875 150.6
[M]+ 261.96353 164.8
[M]- 261.96463 164.8
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

patents stripe