CID 71352756

(2s)-2-(4-iodophenoxy)propanoic acid

Structural Information

Molecular Formula
C9H9IO3
SMILES
C[C@@H](C(=O)O)OC1=CC=C(C=C1)I
InChI
InChI=1S/C9H9IO3/c1-6(9(11)12)13-8-4-2-7(10)3-5-8/h2-6H,1H3,(H,11,12)/t6-/m0/s1
InChIKey
ITUIVIPEOVLCML-LURJTMIESA-N
Compound name
(2S)-2-(4-iodophenoxy)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

291.95963 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.966906 149.6
[M+Na]+ 314.948848 149.7
[M-H]- 290.952354 145.1
[M+NH4]+ 309.993453 163.6
[M+K]+ 330.922788 154.4
[M+H-H2O]+ 274.956890 140.3
[M+HCOO]- 336.957831 166.1
[M+CH3COO]- 350.973481 188.2
[M+Na-2H]- 312.934296 141.3
[M]+ 291.95908142 147.7
[M]- 291.96017858 147.7
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