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

3
Patents

627.7853 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.792576 175.7
[M+Na]+ 650.774518 163.3
[M-H]- 626.778024 167.2
[M+NH4]+ 645.819123 176.4
[M+K]+ 666.748458 178.0
[M+H-H2O]+ 610.782560 163.5
[M+HCOO]- 672.783501 180.5
[M+CH3COO]- 686.799151 238.3
[M+Na-2H]- 648.759966 157.3
[M]+ 627.78475142 171.4
[M]- 627.78584858 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

patents stripe