CID 3870221

3-(3-iodophenyl)propionic acid

Structural Information

Molecular Formula
C9H9IO2
SMILES
C1=CC(=CC(=C1)I)CCC(=O)O
InChI
InChI=1S/C9H9IO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6H,4-5H2,(H,11,12)
InChIKey
GGLXNAUNBQJVTF-UHFFFAOYSA-N
Compound name
3-(3-iodophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

275.96472 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.97200 145.7
[M+Na]+ 298.95394 146.1
[M-H]- 274.95744 141.0
[M+NH4]+ 293.99854 160.4
[M+K]+ 314.92788 149.7
[M+H-H2O]+ 258.96198 136.5
[M+HCOO]- 320.96292 162.9
[M+CH3COO]- 334.97857 185.4
[M+Na-2H]- 296.93939 138.5
[M]+ 275.96417 143.0
[M]- 275.96527 143.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe