CID 15576

3-(acetylamino)-5-amino-2,4,6-triiodobenzoic acid

Structural Information

Molecular Formula
C9H7I3N2O3
SMILES
CC(=O)NC1=C(C(=C(C(=C1I)N)I)C(=O)O)I
InChI
InChI=1S/C9H7I3N2O3/c1-2(15)14-8-5(11)3(9(16)17)4(10)7(13)6(8)12/h13H2,1H3,(H,14,15)(H,16,17)
InChIKey
XCNHOBHCZBIGJP-UHFFFAOYSA-N
Compound name
3-acetamido-5-amino-2,4,6-triiodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

32
Patents

571.7591 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.76638 171.5
[M+Na]+ 594.74832 159.6
[M-H]- 570.75182 161.9
[M+NH4]+ 589.79292 172.9
[M+K]+ 610.72226 173.3
[M+H-H2O]+ 554.75636 159.4
[M+HCOO]- 616.75730 176.3
[M+CH3COO]- 630.77295 230.0
[M+Na-2H]- 592.73377 153.7
[M]+ 571.75855 165.0
[M]- 571.75965 165.0
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