CID 211229

Brn 2792730

Structural Information

Molecular Formula
C18H17I3N2O4
SMILES
CCC(C(=O)O)OC1=CC=CC(=C1)N(C)C(=O)C2=C(C(=C(C=C2I)I)N)I
InChI
InChI=1S/C18H17I3N2O4/c1-3-13(18(25)26)27-10-6-4-5-9(7-10)23(2)17(24)14-11(19)8-12(20)16(22)15(14)21/h4-8,13H,3,22H2,1-2H3,(H,25,26)
InChIKey
DOCFVNYCUMBSNK-UHFFFAOYSA-N
Compound name
2-[3-[(3-amino-2,4,6-triiodobenzoyl)-methylamino]phenoxy]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

705.8322 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.83948 213.9
[M+Na]+ 728.82142 199.7
[M-H]- 704.82492 205.4
[M+NH4]+ 723.86602 211.4
[M+K]+ 744.79536 213.3
[M+H-H2O]+ 688.82946 199.3
[M+HCOO]- 750.83040 216.6
[M+CH3COO]- 764.84605 246.7
[M+Na-2H]- 726.80687 192.4
[M]+ 705.83165 208.1
[M]- 705.83275 208.1
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

No patent data available for this compound.