CID 142891

Ethyl 4-iodobenzoate

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

1
References

2170
Patents

275.96472 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.971996 143.9
[M+Na]+ 298.953938 144.9
[M-H]- 274.957444 140.7
[M+NH4]+ 293.998543 159.5
[M+K]+ 314.927878 149.5
[M+H-H2O]+ 258.961980 134.6
[M+HCOO]- 320.962921 162.7
[M+CH3COO]- 334.978571 187.3
[M+Na-2H]- 296.939386 137.5
[M]+ 275.96417142 143.1
[M]- 275.96526858 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