CID 2842938

161466-28-0

Structural Information

Molecular Formula
C13H16I3NO2
SMILES
C1=C(C(=C(C(=C1I)N)I)CCCCCCC(=O)O)I
InChI
InChI=1S/C13H16I3NO2/c14-9-7-10(15)13(17)12(16)8(9)5-3-1-2-4-6-11(18)19/h7H,1-6,17H2,(H,18,19)
InChIKey
YUJKNWWQPGSEKH-UHFFFAOYSA-N
Compound name
7-(3-amino-2,4,6-triiodophenyl)heptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

598.8315 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.83878 182.7
[M+Na]+ 621.82072 169.8
[M-H]- 597.82422 172.0
[M+NH4]+ 616.86532 183.5
[M+K]+ 637.79466 182.3
[M+H-H2O]+ 581.82876 170.1
[M+HCOO]- 643.82970 186.3
[M+CH3COO]- 657.84535 232.1
[M+Na-2H]- 619.80617 164.1
[M]+ 598.83095 177.1
[M]- 598.83205 177.1
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

patents stripe