CID 21939462

Methyl 2-(3-iodophenyl)acetate

Structural Information

Molecular Formula
C9H9IO2
SMILES
COC(=O)CC1=CC(=CC=C1)I
InChI
InChI=1S/C9H9IO2/c1-12-9(11)6-7-3-2-4-8(10)5-7/h2-5H,6H2,1H3
InChIKey
ZIQWLOIJBIJDTM-UHFFFAOYSA-N
Compound name
methyl 2-(3-iodophenyl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

72
Patents

275.96472 Da
Monoisotopic Mass

2.9
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