CID 31690

Brn 2914267

Structural Information

Molecular Formula
C18H16I3NO4
SMILES
CC1=CC=C(C=C1)C(C(=O)O)OC2=C(C=C(C(=C2I)N(C)C(=O)C)I)I
InChI
InChI=1S/C18H16I3NO4/c1-9-4-6-11(7-5-9)16(18(24)25)26-17-13(20)8-12(19)15(14(17)21)22(3)10(2)23/h4-8,16H,1-3H3,(H,24,25)
InChIKey
YYZJNFDAJSUZJV-UHFFFAOYSA-N
Compound name
2-[3-[acetyl(methyl)amino]-2,4,6-triiodophenoxy]-2-(4-methylphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

690.8214 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.82868 202.7
[M+Na]+ 713.81062 189.3
[M-H]- 689.81412 194.5
[M+NH4]+ 708.85522 201.1
[M+K]+ 729.78456 203.0
[M+H-H2O]+ 673.81866 188.7
[M+HCOO]- 735.81960 205.5
[M+CH3COO]- 749.83525 243.9
[M+Na-2H]- 711.79607 182.5
[M]+ 690.82085 198.2
[M]- 690.82195 198.2
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.