CID 2064035

4-(4-iodophenyl)-4-oxobutanoic acid

Structural Information

Molecular Formula
C10H9IO3
SMILES
C1=CC(=CC=C1C(=O)CCC(=O)O)I
InChI
InChI=1S/C10H9IO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14)
InChIKey
KWWZSFSPTHZIBN-UHFFFAOYSA-N
Compound name
4-(4-iodophenyl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

303.95963 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.96691 152.7
[M+Na]+ 326.94885 152.7
[M-H]- 302.95235 148.0
[M+NH4]+ 321.99345 166.2
[M+K]+ 342.92279 156.5
[M+H-H2O]+ 286.95689 143.3
[M+HCOO]- 348.95783 169.0
[M+CH3COO]- 362.97348 190.2
[M+Na-2H]- 324.93430 143.9
[M]+ 303.95908 150.5
[M]- 303.96018 150.5
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