CID 31691

Brn 2917037

Structural Information

Molecular Formula
C19H18I3NO4
SMILES
CCN(C1=C(C(=C(C=C1I)I)OC(C2=CC=CC(=C2)C)C(=O)O)I)C(=O)C
InChI
InChI=1S/C19H18I3NO4/c1-4-23(11(3)24)16-13(20)9-14(21)18(15(16)22)27-17(19(25)26)12-7-5-6-10(2)8-12/h5-9,17H,4H2,1-3H3,(H,25,26)
InChIKey
UIVCBKMJOSLCHN-UHFFFAOYSA-N
Compound name
2-[3-[acetyl(ethyl)amino]-2,4,6-triiodophenoxy]-2-(3-methylphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

704.837 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.84428 215.7
[M+Na]+ 727.82622 204.6
[M+NH4]+ 722.87082 209.3
[M+K]+ 743.80016 208.5
[M-H]- 703.82972 202.9
[M+Na-2H]- 725.81167 195.3
[M]+ 704.83645 208.1
[M]- 704.83755 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.