CID 29387

19014-74-5

Structural Information

Molecular Formula
C13H13I3N2O5
SMILES
CC(=O)NC1=C(C=C(C(=C1I)CN(CC(=O)O)CC(=O)O)I)I
InChI
InChI=1S/C13H13I3N2O5/c1-6(19)17-13-9(15)2-8(14)7(12(13)16)3-18(4-10(20)21)5-11(22)23/h2H,3-5H2,1H3,(H,17,19)(H,20,21)(H,22,23)
InChIKey
CJGNPJOCGMNHRG-UHFFFAOYSA-N
Compound name
2-[(3-acetamido-2,4,6-triiodophenyl)methyl-(carboxymethyl)amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

657.7959 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.80318 190.2
[M+Na]+ 680.78512 176.4
[M-H]- 656.78862 180.4
[M+NH4]+ 675.82972 189.2
[M+K]+ 696.75906 190.8
[M+H-H2O]+ 640.79316 177.3
[M+HCOO]- 702.79410 193.7
[M+CH3COO]- 716.80975 239.6
[M+Na-2H]- 678.77057 170.7
[M]+ 657.79535 185.3
[M]- 657.79645 185.3
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.