CID 6806

Acetrizoic acid

Structural Information

Molecular Formula
C9H6I3NO3
SMILES
CC(=O)NC1=C(C=C(C(=C1I)C(=O)O)I)I
InChI
InChI=1S/C9H6I3NO3/c1-3(14)13-8-5(11)2-4(10)6(7(8)12)9(15)16/h2H,1H3,(H,13,14)(H,15,16)
InChIKey
GNOGSFBXBWBTIG-UHFFFAOYSA-N
Compound name
3-acetamido-2,4,6-triiodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

190
References

1182
Patents

556.7482 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.75548 164.1
[M+Na]+ 579.73742 152.3
[M-H]- 555.74092 154.4
[M+NH4]+ 574.78202 166.1
[M+K]+ 595.71136 166.1
[M+H-H2O]+ 539.74546 152.3
[M+HCOO]- 601.74640 168.9
[M+CH3COO]- 615.76205 226.5
[M+Na-2H]- 577.72287 147.6
[M]+ 556.74765 158.5
[M]- 556.74875 158.5
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