CID 71352756

10442-47-4

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

11
Patents

291.95963 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.96691 149.6
[M+Na]+ 314.94885 149.7
[M-H]- 290.95235 145.1
[M+NH4]+ 309.99345 163.6
[M+K]+ 330.92279 154.4
[M+H-H2O]+ 274.95689 140.3
[M+HCOO]- 336.95783 166.1
[M+CH3COO]- 350.97348 188.2
[M+Na-2H]- 312.93430 141.3
[M]+ 291.95908 147.7
[M]- 291.96018 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