CID 2759371

Methyl 3-(3-iodophenyl)-3-oxopropanoate

Structural Information

Molecular Formula
C10H9IO3
SMILES
COC(=O)CC(=O)C1=CC(=CC=C1)I
InChI
InChI=1S/C10H9IO3/c1-14-10(13)6-9(12)7-3-2-4-8(11)5-7/h2-5H,6H2,1H3
InChIKey
KWKDVTLCPLPCLT-UHFFFAOYSA-N
Compound name
methyl 3-(3-iodophenyl)-3-oxopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.95963 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.96691 151.0
[M+Na]+ 326.94885 151.5
[M-H]- 302.95235 147.7
[M+NH4]+ 321.99345 165.3
[M+K]+ 342.92279 156.2
[M+H-H2O]+ 286.95689 141.4
[M+HCOO]- 348.95783 168.9
[M+CH3COO]- 362.97348 192.0
[M+Na-2H]- 324.93430 142.8
[M]+ 303.95908 150.6
[M]- 303.96018 150.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.