CID 121138

Succinic acid mono-3-amino-2,4,6-triiodo-n-ethylanilide

Structural Information

Molecular Formula
C12H13I3N2O3
SMILES
CCN(C1=C(C=C(C(=C1I)N)I)I)C(=O)CCC(=O)O
InChI
InChI=1S/C12H13I3N2O3/c1-2-17(8(18)3-4-9(19)20)12-7(14)5-6(13)11(16)10(12)15/h5H,2-4,16H2,1H3,(H,19,20)
InChIKey
LCXACUQONAQZBR-UHFFFAOYSA-N
Compound name
4-(3-amino-N-ethyl-2,4,6-triiodoanilino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

613.806 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.81328 196.3
[M+Na]+ 636.79522 184.2
[M+NH4]+ 631.83982 189.9
[M+K]+ 652.76916 189.0
[M-H]- 612.79872 182.4
[M+Na-2H]- 634.78067 175.2
[M]+ 613.80545 188.1
[M]- 613.80655 188.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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