CID 58642

101651-76-7

Structural Information

Molecular Formula
C12H12I3NO5
SMILES
CC(=O)NC1=C(C(=C(C=C1I)I)OCCOCC(=O)O)I
InChI
InChI=1S/C12H12I3NO5/c1-6(17)16-11-7(13)4-8(14)12(10(11)15)21-3-2-20-5-9(18)19/h4H,2-3,5H2,1H3,(H,16,17)(H,18,19)
InChIKey
SIORHJLAPXJJOH-UHFFFAOYSA-N
Compound name
2-[2-(3-acetamido-2,4,6-triiodophenoxy)ethoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

630.785 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.79228 185.3
[M+Na]+ 653.77422 172.4
[M-H]- 629.77772 175.2
[M+NH4]+ 648.81882 185.3
[M+K]+ 669.74816 186.4
[M+H-H2O]+ 613.78226 172.5
[M+HCOO]- 675.78320 189.4
[M+CH3COO]- 689.79885 234.1
[M+Na-2H]- 651.75967 167.2
[M]+ 630.78445 181.7
[M]- 630.78555 181.7
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.