CID 29755

Benzoic acid, 3-acetamido-5-propionamido-2,4,6-triiodo-

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

627.7853 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.792576 180.4
[M+Na]+ 650.774518 167.7
[M-H]- 626.778024 170.9
[M+NH4]+ 645.819123 180.5
[M+K]+ 666.748458 181.6
[M+H-H2O]+ 610.782560 168.0
[M+HCOO]- 672.783501 184.7
[M+CH3COO]- 686.799151 236.5
[M+Na-2H]- 648.759966 161.9
[M]+ 627.78475142 175.1
[M]- 627.78584858 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