CID 217265

Rg 376

Structural Information

Molecular Formula
C12H13I3N2O3
SMILES
CC(CC(=O)O)C(=O)N(C)C1=C(C=C(C(=C1I)N)I)I
InChI
InChI=1S/C12H13I3N2O3/c1-5(3-8(18)19)12(20)17(2)11-7(14)4-6(13)10(16)9(11)15/h4-5H,3,16H2,1-2H3,(H,18,19)
InChIKey
KULSOVKAOSUBCN-UHFFFAOYSA-N
Compound name
4-(3-amino-2,4,6-triiodo-N-methylanilino)-3-methyl-4-oxobutanoic 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 180.3
[M+Na]+ 636.79522 167.1
[M-H]- 612.79872 171.1
[M+NH4]+ 631.83982 180.9
[M+K]+ 652.76916 181.5
[M+H-H2O]+ 596.80326 167.8
[M+HCOO]- 658.80420 184.3
[M+CH3COO]- 672.81985 236.8
[M+Na-2H]- 634.78067 160.9
[M]+ 613.80545 174.6
[M]- 613.80655 174.6
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.