CID 458041

2-[4-[2-(4-iodoanilino)-2-oxo-ethyl]-5-oxo-1,3-dioxolan-4-yl]acetic acid

Structural Information

Molecular Formula
C13H12INO6
SMILES
C1OC(=O)C(O1)(CC(=O)NC2=CC=C(C=C2)I)CC(=O)O
InChI
InChI=1S/C13H12INO6/c14-8-1-3-9(4-2-8)15-10(16)5-13(6-11(17)18)12(19)20-7-21-13/h1-4H,5-7H2,(H,15,16)(H,17,18)
InChIKey
OXXWIANZAVGBLX-UHFFFAOYSA-N
Compound name
2-[4-[2-(4-iodoanilino)-2-oxoethyl]-5-oxo-1,3-dioxolan-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.97092 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.97820 181.2
[M+Na]+ 427.96014 180.0
[M-H]- 403.96364 180.5
[M+NH4]+ 423.00474 191.0
[M+K]+ 443.93408 186.1
[M+H-H2O]+ 387.96818 171.5
[M+HCOO]- 449.96912 195.5
[M+CH3COO]- 463.98477 206.3
[M+Na-2H]- 425.94559 171.9
[M]+ 404.97037 179.9
[M]- 404.97147 179.9
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.