CID 55477

Brn 3417701

Structural Information

Molecular Formula
C13H14I3NO3
SMILES
CCCCCC(=O)NC1=C(C=C(C(=C1I)C(=O)O)I)I
InChI
InChI=1S/C13H14I3NO3/c1-2-3-4-5-9(18)17-12-8(15)6-7(14)10(11(12)16)13(19)20/h6H,2-5H2,1H3,(H,17,18)(H,19,20)
InChIKey
OVXVLLCJRMBEDK-UHFFFAOYSA-N
Compound name
3-(hexanoylamino)-2,4,6-triiodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

612.8108 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.81808 180.1
[M+Na]+ 635.80002 167.2
[M-H]- 611.80352 169.9
[M+NH4]+ 630.84462 180.7
[M+K]+ 651.77396 180.4
[M+H-H2O]+ 595.80806 167.6
[M+HCOO]- 657.80900 183.9
[M+CH3COO]- 671.82465 233.4
[M+Na-2H]- 633.78547 161.9
[M]+ 612.81025 175.2
[M]- 612.81135 175.2
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