CID 3032900

Brn 2774314

Structural Information

Molecular Formula
C12H11I3N2O4
SMILES
CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)CC(=O)NC)I
InChI
InChI=1S/C12H11I3N2O4/c1-4(18)17-11-9(14)5(3-6(19)16-2)8(13)7(10(11)15)12(20)21/h3H2,1-2H3,(H,16,19)(H,17,18)(H,20,21)
InChIKey
PLROFPAIYINOGV-UHFFFAOYSA-N
Compound name
3-acetamido-2,4,6-triiodo-5-[2-(methylamino)-2-oxoethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

627.7853 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.79258 180.4
[M+Na]+ 650.77452 167.7
[M-H]- 626.77802 170.9
[M+NH4]+ 645.81912 180.5
[M+K]+ 666.74846 181.6
[M+H-H2O]+ 610.78256 168.0
[M+HCOO]- 672.78350 184.7
[M+CH3COO]- 686.79915 236.5
[M+Na-2H]- 648.75997 161.9
[M]+ 627.78475 175.1
[M]- 627.78585 175.1
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