CID 31689

Brn 2913441

Structural Information

Molecular Formula
C17H14I3NO4
SMILES
CC1=CC=C(C=C1)C(C(=O)O)OC2=C(C=C(C(=C2I)NC(=O)C)I)I
InChI
InChI=1S/C17H14I3NO4/c1-8-3-5-10(6-4-8)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
JFUOZKRPLNVNTG-UHFFFAOYSA-N
Compound name
2-(3-acetamido-2,4,6-triiodophenoxy)-2-(4-methylphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
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 210.1
[M+Na]+ 699.79492 199.2
[M+NH4]+ 694.83952 203.8
[M+K]+ 715.76886 203.2
[M-H]- 675.79842 197.2
[M+Na-2H]- 697.78037 189.9
[M]+ 676.80515 202.5
[M]- 676.80625 202.5
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