CID 27648

Iocetamic acid

Structural Information

Molecular Formula
C12H13I3N2O3
SMILES
CC(CN(C1=C(C=C(C(=C1I)N)I)I)C(=O)C)C(=O)O
InChI
InChI=1S/C12H13I3N2O3/c1-5(12(19)20)4-17(6(2)18)11-8(14)3-7(13)10(16)9(11)15/h3,5H,4,16H2,1-2H3,(H,19,20)
InChIKey
GSVQIUGOUKJHRC-UHFFFAOYSA-N
Compound name
3-(N-acetyl-3-amino-2,4,6-triiodoanilino)-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

13
References

1562
Patents

613.806 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.81328 197.8
[M+Na]+ 636.79522 185.6
[M+NH4]+ 631.83982 191.4
[M+K]+ 652.76916 190.6
[M-H]- 612.79872 183.8
[M+Na-2H]- 634.78067 176.4
[M]+ 613.80545 189.6
[M]- 613.80655 189.6
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