CID 31683

Brn 2913394

Structural Information

Molecular Formula
C18H16I3NO4
SMILES
CCC(=O)N(C)C1=C(C(=C(C=C1I)I)OC(C2=CC=CC=C2)C(=O)O)I
InChI
InChI=1S/C18H16I3NO4/c1-3-13(23)22(2)15-11(19)9-12(20)17(14(15)21)26-16(18(24)25)10-7-5-4-6-8-10/h4-9,16H,3H2,1-2H3,(H,24,25)
InChIKey
RNFAMUAINAMCMY-UHFFFAOYSA-N
Compound name
2-phenyl-2-[2,4,6-triiodo-3-[methyl(propanoyl)amino]phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

690.8214 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.82868 206.3
[M+Na]+ 713.81062 192.3
[M-H]- 689.81412 197.8
[M+NH4]+ 708.85522 204.5
[M+K]+ 729.78456 205.9
[M+H-H2O]+ 673.81866 191.9
[M+HCOO]- 735.81960 209.0
[M+CH3COO]- 749.83525 243.1
[M+Na-2H]- 711.79607 186.1
[M]+ 690.82085 201.4
[M]- 690.82195 201.4
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.