CID 56131

Brn 2535022

Structural Information

Molecular Formula
C10H9I3O3
SMILES
C1=C(C(=CC(=C1I)I)I)OCCCC(=O)O
InChI
InChI=1S/C10H9I3O3/c11-6-4-8(13)9(5-7(6)12)16-3-1-2-10(14)15/h4-5H,1-3H2,(H,14,15)
InChIKey
MLUHQIGVNFEEDS-UHFFFAOYSA-N
Compound name
4-(2,4,5-triiodophenoxy)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

557.7686 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.775876 168.1
[M+Na]+ 580.757818 156.0
[M-H]- 556.761324 157.7
[M+NH4]+ 575.802423 170.1
[M+K]+ 596.731758 169.5
[M+H-H2O]+ 540.765860 156.0
[M+HCOO]- 602.766801 172.4
[M+CH3COO]- 616.782451 224.8
[M+Na-2H]- 578.743266 151.9
[M]+ 557.76805142 163.6
[M]- 557.76914858 163.6
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.