CID 31823

Brn 2919140

Structural Information

Molecular Formula
C18H15I4NO4
SMILES
CCN(C1=C(C(=C(C=C1I)I)OC(C2=CC=C(C=C2)I)C(=O)O)I)C(=O)C
InChI
InChI=1S/C18H15I4NO4/c1-3-23(9(2)24)15-12(20)8-13(21)17(14(15)22)27-16(18(25)26)10-4-6-11(19)7-5-10/h4-8,16H,3H2,1-2H3,(H,25,26)
InChIKey
FFNNMUYGTYOITR-UHFFFAOYSA-N
Compound name
2-[3-[acetyl(ethyl)amino]-2,4,6-triiodophenoxy]-2-(4-iodophenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

816.718 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 817.72528 214.9
[M+Na]+ 839.70722 199.5
[M-H]- 815.71072 207.8
[M+NH4]+ 834.75182 210.9
[M+K]+ 855.68116 213.6
[M+H-H2O]+ 799.71526 202.2
[M+HCOO]- 861.71620 213.4
[M+CH3COO]- 875.73185 250.1
[M+Na-2H]- 837.69267 193.3
[M]+ 816.71745 209.3
[M]- 816.71855 209.3
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.