CID 210854

21762-28-7

Structural Information

Molecular Formula
C14H14I3NO3
SMILES
CC(C1=C(C(=C(C=C1I)I)N2CCCCC2=O)I)C(=O)O
InChI
InChI=1S/C14H14I3NO3/c1-7(14(20)21)11-8(15)6-9(16)13(12(11)17)18-5-3-2-4-10(18)19/h6-7H,2-5H2,1H3,(H,20,21)
InChIKey
GGSLRDDBWSZXMZ-UHFFFAOYSA-N
Compound name
2-[2,4,6-triiodo-3-(2-oxopiperidin-1-yl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

624.8108 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.81808 174.3
[M+Na]+ 647.80002 161.1
[M-H]- 623.80352 164.3
[M+NH4]+ 642.84462 173.6
[M+K]+ 663.77396 174.1
[M+H-H2O]+ 607.80806 161.2
[M+HCOO]- 669.80900 174.9
[M+CH3COO]- 683.82465 233.0
[M+Na-2H]- 645.78547 156.1
[M]+ 624.81025 166.6
[M]- 624.81135 166.6
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.