CID 34536

Ioxitalamic acid

Structural Information

Molecular Formula
C12H11I3N2O5
SMILES
CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)C(=O)NCCO)I
InChI
InChI=1S/C12H11I3N2O5/c1-4(19)17-10-8(14)5(11(20)16-2-3-18)7(13)6(9(10)15)12(21)22/h18H,2-3H2,1H3,(H,16,20)(H,17,19)(H,21,22)
InChIKey
OLAOYPRJVHUHCF-UHFFFAOYSA-N
Compound name
3-acetamido-5-(2-hydroxyethylcarbamoyl)-2,4,6-triiodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

190
References

745
Patents

643.7802 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.78748 205.9
[M+Na]+ 666.76942 193.2
[M+NH4]+ 661.81402 198.5
[M+K]+ 682.74336 198.3
[M-H]- 642.77292 191.0
[M+Na-2H]- 664.75487 183.4
[M]+ 643.77965 197.2
[M]- 643.78075 197.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe