CID 202527

Brn 3040027

Structural Information

Molecular Formula
C14H14I3NO5
SMILES
CC(=O)NC1=C(C=C(C(=C1I)CC(CCC(=O)O)C(=O)O)I)I
InChI
InChI=1S/C14H14I3NO5/c1-6(19)18-13-10(16)5-9(15)8(12(13)17)4-7(14(22)23)2-3-11(20)21/h5,7H,2-4H2,1H3,(H,18,19)(H,20,21)(H,22,23)
InChIKey
FEJVKHISWNBRAA-UHFFFAOYSA-N
Compound name
2-[(3-acetamido-2,4,6-triiodophenyl)methyl]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

656.8006 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.80788 188.9
[M+Na]+ 679.78982 175.1
[M-H]- 655.79332 178.1
[M+NH4]+ 674.83442 187.7
[M+K]+ 695.76376 188.8
[M+H-H2O]+ 639.79786 176.4
[M+HCOO]- 701.79880 190.7
[M+CH3COO]- 715.81445 236.9
[M+Na-2H]- 677.77527 168.7
[M]+ 656.80005 183.6
[M]- 656.80115 183.6
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.