CID 143542

Ethyl 3-iodobenzoate

Structural Information

Molecular Formula
C9H9IO2
SMILES
CCOC(=O)C1=CC(=CC=C1)I
InChI
InChI=1S/C9H9IO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3
InChIKey
POGCXCWRMMXDAQ-UHFFFAOYSA-N
Compound name
ethyl 3-iodobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

944
Patents

275.96472 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.97200 143.9
[M+Na]+ 298.95394 144.9
[M-H]- 274.95744 140.7
[M+NH4]+ 293.99854 159.5
[M+K]+ 314.92788 149.5
[M+H-H2O]+ 258.96198 134.6
[M+HCOO]- 320.96292 162.7
[M+CH3COO]- 334.97857 187.3
[M+Na-2H]- 296.93939 137.5
[M]+ 275.96417 143.1
[M]- 275.96527 143.1
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