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

101
Patents

275.96472 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.97200 144.5
[M+Na]+ 298.95394 149.5
[M+NH4]+ 293.99854 148.5
[M+K]+ 314.92788 146.6
[M-H]- 274.95744 140.0
[M+Na-2H]- 296.93939 138.4
[M]+ 275.96417 142.8
[M]- 275.96527 142.8
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