CID 3032798

24340-12-3

Structural Information

Molecular Formula
C17H14I3NO4
SMILES
CC(=O)N(CC1=CC=CC=C1)C2=C(C(=C(C=C2I)I)OCC(=O)O)I
InChI
InChI=1S/C17H14I3NO4/c1-10(22)21(8-11-5-3-2-4-6-11)16-12(18)7-13(19)17(15(16)20)25-9-14(23)24/h2-7H,8-9H2,1H3,(H,23,24)
InChIKey
IKZLMCTVWBUSDW-UHFFFAOYSA-N
Compound name
2-[3-[acetyl(benzyl)amino]-2,4,6-triiodophenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

676.8057 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.81298 204.7
[M+Na]+ 699.79492 191.0
[M-H]- 675.79842 196.1
[M+NH4]+ 694.83952 203.2
[M+K]+ 715.76886 204.4
[M+H-H2O]+ 659.80296 190.2
[M+HCOO]- 721.80390 208.1
[M+CH3COO]- 735.81955 240.9
[M+Na-2H]- 697.78037 185.2
[M]+ 676.80515 199.8
[M]- 676.80625 199.8
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.