CID 18377

Iobenzamic acid

Structural Information

Molecular Formula
C16H13I3N2O3
SMILES
C1=CC=C(C=C1)N(CCC(=O)O)C(=O)C2=C(C(=C(C=C2I)I)N)I
InChI
InChI=1S/C16H13I3N2O3/c17-10-8-11(18)15(20)14(19)13(10)16(24)21(7-6-12(22)23)9-4-2-1-3-5-9/h1-5,8H,6-7,20H2,(H,22,23)
InChIKey
FJYJNLIEGUTPIJ-UHFFFAOYSA-N
Compound name
3-(N-(3-amino-2,4,6-triiodobenzoyl)anilino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

25
References

889
Patents

661.806 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 662.81328 206.7
[M+Na]+ 684.79522 192.8
[M-H]- 660.79872 198.1
[M+NH4]+ 679.83982 205.3
[M+K]+ 700.76916 205.8
[M+H-H2O]+ 644.80326 192.2
[M+HCOO]- 706.80420 210.3
[M+CH3COO]- 720.81985 240.7
[M+Na-2H]- 682.78067 186.8
[M]+ 661.80545 199.8
[M]- 661.80655 199.8
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