CID 211228

22708-35-6

Structural Information

Molecular Formula
C17H15I3N2O4
SMILES
CCC(C(=O)O)OC1=CC=CC(=C1)NC(=O)C2=C(C(=C(C=C2I)I)N)I
InChI
InChI=1S/C17H15I3N2O4/c1-2-12(17(24)25)26-9-5-3-4-8(6-9)22-16(23)13-10(18)7-11(19)15(21)14(13)20/h3-7,12H,2,21H2,1H3,(H,22,23)(H,24,25)
InChIKey
VHVSYPMXEFRNLI-UHFFFAOYSA-N
Compound name
2-[3-[(3-amino-2,4,6-triiodobenzoyl)amino]phenoxy]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

691.8166 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 692.82388 214.2
[M+Na]+ 714.80582 200.2
[M-H]- 690.80932 205.0
[M+NH4]+ 709.85042 211.7
[M+K]+ 730.77976 213.1
[M+H-H2O]+ 674.81386 199.7
[M+HCOO]- 736.81480 216.7
[M+CH3COO]- 750.83045 243.2
[M+Na-2H]- 712.79127 193.1
[M]+ 691.81605 207.4
[M]- 691.81715 207.4
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.