CID 25409

Brn 3040151

Structural Information

Molecular Formula
C15H16I3NO5
SMILES
CC(=O)NC1=C(C=C(C(=C1I)CC(CCCC(=O)O)C(=O)O)I)I
InChI
InChI=1S/C15H16I3NO5/c1-7(20)19-14-11(17)6-10(16)9(13(14)18)5-8(15(23)24)3-2-4-12(21)22/h6,8H,2-5H2,1H3,(H,19,20)(H,21,22)(H,23,24)
InChIKey
CCSBZMWWQCYNDN-UHFFFAOYSA-N
Compound name
2-[(3-acetamido-2,4,6-triiodophenyl)methyl]hexanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

670.8163 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.82358 208.1
[M+Na]+ 693.80552 195.3
[M+NH4]+ 688.85012 200.6
[M+K]+ 709.77946 200.3
[M-H]- 669.80902 192.9
[M+Na-2H]- 691.79097 185.5
[M]+ 670.81575 199.4
[M]- 670.81685 199.4
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.