CID 48851

Brn 3466184

Structural Information

Molecular Formula
C14H15I3N2O4
SMILES
CCCCC(=O)NC1=C(C(=C(C(=C1I)NC(=O)C)I)C(=O)O)I
InChI
InChI=1S/C14H15I3N2O4/c1-3-4-5-7(21)19-13-10(16)8(14(22)23)9(15)12(11(13)17)18-6(2)20/h3-5H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)
InChIKey
BXKVPAOMAPYOFF-UHFFFAOYSA-N
Compound name
3-acetamido-2,4,6-triiodo-5-(pentanoylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

655.8166 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 656.82388 188.3
[M+Na]+ 678.80582 175.1
[M-H]- 654.80932 178.6
[M+NH4]+ 673.85042 187.7
[M+K]+ 694.77976 188.7
[M+H-H2O]+ 638.81386 175.6
[M+HCOO]- 700.81480 192.1
[M+CH3COO]- 714.83045 239.9
[M+Na-2H]- 676.79127 168.9
[M]+ 655.81605 183.4
[M]- 655.81715 183.4
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.