CID 202648

13072-72-5

Structural Information

Molecular Formula
C12H12I3NO4
SMILES
C1=C(C(=C(C(=C1I)N)I)CC(CCC(=O)O)C(=O)O)I
InChI
InChI=1S/C12H12I3NO4/c13-7-4-8(14)11(16)10(15)6(7)3-5(12(19)20)1-2-9(17)18/h4-5H,1-3,16H2,(H,17,18)(H,19,20)
InChIKey
KYSLQCGPVCDUGG-UHFFFAOYSA-N
Compound name
2-[(3-amino-2,4,6-triiodophenyl)methyl]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

614.7901 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.79738 184.2
[M+Na]+ 637.77932 170.9
[M-H]- 613.78282 173.1
[M+NH4]+ 632.82392 183.9
[M+K]+ 653.75326 184.3
[M+H-H2O]+ 597.78736 171.8
[M+HCOO]- 659.78830 186.3
[M+CH3COO]- 673.80395 232.2
[M+Na-2H]- 635.76477 164.3
[M]+ 614.78955 177.8
[M]- 614.79065 177.8
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.