CID 202529

Brn 3039753

Structural Information

Molecular Formula
C13H12I3NO5
SMILES
CC(=O)NC1=C(C=C(C(=C1I)CC(CC(=O)O)C(=O)O)I)I
InChI
InChI=1S/C13H12I3NO5/c1-5(18)17-12-9(15)4-8(14)7(11(12)16)2-6(13(21)22)3-10(19)20/h4,6H,2-3H2,1H3,(H,17,18)(H,19,20)(H,21,22)
InChIKey
AUEKXOWKYHKVFZ-UHFFFAOYSA-N
Compound name
2-[(3-acetamido-2,4,6-triiodophenyl)methyl]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

642.785 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.79228 184.9
[M+Na]+ 665.77422 171.4
[M-H]- 641.77772 174.3
[M+NH4]+ 660.81882 184.1
[M+K]+ 681.74816 185.3
[M+H-H2O]+ 625.78226 172.5
[M+HCOO]- 687.78320 187.0
[M+CH3COO]- 701.79885 235.2
[M+Na-2H]- 663.75967 165.2
[M]+ 642.78445 179.4
[M]- 642.78555 179.4
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.