CID 211234

22708-43-6

Structural Information

Molecular Formula
C19H17I3N2O4
SMILES
CCN(C1=C(C=C(C(=C1I)C(=O)NC2=CC=C(C=C2)CC(=O)O)I)I)C(=O)C
InChI
InChI=1S/C19H17I3N2O4/c1-3-24(10(2)25)18-14(21)9-13(20)16(17(18)22)19(28)23-12-6-4-11(5-7-12)8-15(26)27/h4-7,9H,3,8H2,1-2H3,(H,23,28)(H,26,27)
InChIKey
NBODXVLPLLJALV-UHFFFAOYSA-N
Compound name
2-[4-[[3-[acetyl(ethyl)amino]-2,4,6-triiodobenzoyl]amino]phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

717.8322 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 718.83948 212.4
[M+Na]+ 740.82142 198.3
[M-H]- 716.82492 204.2
[M+NH4]+ 735.86602 209.9
[M+K]+ 756.79536 211.6
[M+H-H2O]+ 700.82946 197.9
[M+HCOO]- 762.83040 215.6
[M+CH3COO]- 776.84605 247.8
[M+Na-2H]- 738.80687 191.7
[M]+ 717.83165 207.1
[M]- 717.83275 207.1
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.