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 192.8
[M+Na]+ 693.80552 178.8
[M-H]- 669.80902 181.9
[M+NH4]+ 688.85012 191.3
[M+K]+ 709.77946 192.4
[M+H-H2O]+ 653.81356 180.2
[M+HCOO]- 715.81450 194.4
[M+CH3COO]- 729.83015 238.6
[M+Na-2H]- 691.79097 172.2
[M]+ 670.81575 187.7
[M]- 670.81685 187.7
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.