CID 49779

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

Structural Information

Molecular Formula
C12H11I3N2O4
SMILES
CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)C(=O)N(C)C)I
InChI
InChI=1S/C12H11I3N2O4/c1-4(18)16-10-8(14)5(11(19)17(2)3)7(13)6(9(10)15)12(20)21/h1-3H3,(H,16,18)(H,20,21)
InChIKey
RNIZBMPNBRVVCU-UHFFFAOYSA-N
Compound name
3-acetamido-5-(dimethylcarbamoyl)-2,4,6-triiodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

627.7853 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.79258 175.7
[M+Na]+ 650.77452 163.3
[M-H]- 626.77802 167.2
[M+NH4]+ 645.81912 176.4
[M+K]+ 666.74846 178.0
[M+H-H2O]+ 610.78256 163.5
[M+HCOO]- 672.78350 180.5
[M+CH3COO]- 686.79915 238.3
[M+Na-2H]- 648.75997 157.3
[M]+ 627.78475 171.4
[M]- 627.78585 171.4
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

No patent data available for this compound.