CID 49783

Isophthalamic acid, 5-acetylamino-2,4,6-triiodo-, sodium salt

Structural Information

Molecular Formula
C10H7I3N2O4
SMILES
CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)C(=O)N)I
InChI
InChI=1S/C10H7I3N2O4/c1-2(16)15-8-6(12)3(9(14)17)5(11)4(7(8)13)10(18)19/h1H3,(H2,14,17)(H,15,16)(H,18,19)
InChIKey
OPWOOJXMCCDQFR-UHFFFAOYSA-N
Compound name
3-acetamido-5-carbamoyl-2,4,6-triiodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

599.754 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.76128 175.6
[M+Na]+ 622.74322 163.4
[M-H]- 598.74672 166.1
[M+NH4]+ 617.78782 176.2
[M+K]+ 638.71716 177.4
[M+H-H2O]+ 582.75126 163.5
[M+HCOO]- 644.75220 179.9
[M+CH3COO]- 658.76785 233.2
[M+Na-2H]- 620.72867 157.0
[M]+ 599.75345 169.4
[M]- 599.75455 169.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe