CID 31681

Brn 2909894

Structural Information

Molecular Formula
C16H12I3NO4
SMILES
CC(=O)NC1=C(C(=C(C=C1I)I)OC(C2=CC=CC=C2)C(=O)O)I
InChI
InChI=1S/C16H12I3NO4/c1-8(21)20-13-10(17)7-11(18)15(12(13)19)24-14(16(22)23)9-5-3-2-4-6-9/h2-7,14H,1H3,(H,20,21)(H,22,23)
InChIKey
QZIODBVDDZFMHI-UHFFFAOYSA-N
Compound name
2-(3-acetamido-2,4,6-triiodophenoxy)-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

662.7901 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.79738 202.9
[M+Na]+ 685.77932 189.2
[M-H]- 661.78282 193.7
[M+NH4]+ 680.82392 201.3
[M+K]+ 701.75326 202.3
[M+H-H2O]+ 645.78736 188.7
[M+HCOO]- 707.78830 205.6
[M+CH3COO]- 721.80395 237.9
[M+Na-2H]- 683.76477 183.4
[M]+ 662.78955 196.8
[M]- 662.79065 196.8
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