CID 29756

Brn 3007406

Structural Information

Molecular Formula
C13H13I3N2O4
SMILES
CCCC(=O)NC1=C(C(=C(C(=C1I)NC(=O)C)I)C(=O)O)I
InChI
InChI=1S/C13H13I3N2O4/c1-3-4-6(20)18-12-9(15)7(13(21)22)8(14)11(10(12)16)17-5(2)19/h3-4H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)
InChIKey
IPNDNFJSENPAHV-UHFFFAOYSA-N
Compound name
3-acetamido-5-(butanoylamino)-2,4,6-triiodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

641.8009 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.80818 184.3
[M+Na]+ 664.79012 171.4
[M-H]- 640.79362 174.8
[M+NH4]+ 659.83472 184.1
[M+K]+ 680.76406 185.1
[M+H-H2O]+ 624.79816 171.8
[M+HCOO]- 686.79910 188.4
[M+CH3COO]- 700.81475 238.2
[M+Na-2H]- 662.77557 165.4
[M]+ 641.80035 179.3
[M]- 641.80145 179.3
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.