CID 213034

Rg 371

Structural Information

Molecular Formula
C12H13I3N2O3
SMILES
CC(CC(=O)NC1=C(C=C(C(=C1I)N)I)I)CC(=O)O
InChI
InChI=1S/C12H13I3N2O3/c1-5(3-9(19)20)2-8(18)17-12-7(14)4-6(13)11(16)10(12)15/h4-5H,2-3,16H2,1H3,(H,17,18)(H,19,20)
InChIKey
FFCMEHNCMALNBY-UHFFFAOYSA-N
Compound name
5-(3-amino-2,4,6-triiodoanilino)-3-methyl-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

613.806 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.81328 184.7
[M+Na]+ 636.79522 171.3
[M-H]- 612.79872 174.6
[M+NH4]+ 631.83982 184.8
[M+K]+ 652.76916 184.8
[M+H-H2O]+ 596.80326 172.1
[M+HCOO]- 658.80420 188.2
[M+CH3COO]- 672.81985 234.9
[M+Na-2H]- 634.78067 165.3
[M]+ 613.80545 178.1
[M]- 613.80655 178.1
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

patents stripe