CID 31696

Brn 2913440

Structural Information

Molecular Formula
C17H14I3NO4
SMILES
CC1=CC(=CC=C1)C(C(=O)O)OC2=C(C=C(C(=C2I)NC(=O)C)I)I
InChI
InChI=1S/C17H14I3NO4/c1-8-4-3-5-10(6-8)15(17(23)24)25-16-12(19)7-11(18)14(13(16)20)21-9(2)22/h3-7,15H,1-2H3,(H,21,22)(H,23,24)
InChIKey
AGSKYIZBAUXWCT-UHFFFAOYSA-N
Compound name
2-(3-acetamido-2,4,6-triiodophenoxy)-2-(3-methylphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

676.8057 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.81298 203.5
[M+Na]+ 699.79492 190.1
[M-H]- 675.79842 194.5
[M+NH4]+ 694.83952 201.8
[M+K]+ 715.76886 203.1
[M+H-H2O]+ 659.80296 189.4
[M+HCOO]- 721.80390 206.1
[M+CH3COO]- 735.81955 240.3
[M+Na-2H]- 697.78037 183.5
[M]+ 676.80515 197.9
[M]- 676.80625 197.9
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

patents stripe