CID 216978

37938-74-2

Structural Information

Molecular Formula
C14H16I3NO4
SMILES
CCN(C1=C(C(=C(C=C1I)I)OCC)I)C(=O)CCC(=O)O
InChI
InChI=1S/C14H16I3NO4/c1-3-18(10(19)5-6-11(20)21)13-8(15)7-9(16)14(12(13)17)22-4-2/h7H,3-6H2,1-2H3,(H,20,21)
InChIKey
BADWYAWPESXCNB-UHFFFAOYSA-N
Compound name
4-(3-ethoxy-N-ethyl-2,4,6-triiodoanilino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

642.8214 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.82868 184.3
[M+Na]+ 665.81062 171.2
[M-H]- 641.81412 174.8
[M+NH4]+ 660.85522 184.5
[M+K]+ 681.78456 185.4
[M+H-H2O]+ 625.81866 171.5
[M+HCOO]- 687.81960 188.3
[M+CH3COO]- 701.83525 238.2
[M+Na-2H]- 663.79607 165.6
[M]+ 642.82085 181.2
[M]- 642.82195 181.2
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.