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]+ 614.813276 180.3
[M+Na]+ 636.795218 167.1
[M-H]- 612.798724 171.1
[M+NH4]+ 631.839823 180.9
[M+K]+ 652.769158 181.5
[M+H-H2O]+ 596.803260 167.8
[M+HCOO]- 658.804201 184.3
[M+CH3COO]- 672.819851 236.8
[M+Na-2H]- 634.780666 160.9
[M]+ 613.80545142 174.6
[M]- 613.80654858 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.