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]+ 558.77588 168.1
[M+Na]+ 580.75782 156.0
[M-H]- 556.76132 157.7
[M+NH4]+ 575.80242 170.1
[M+K]+ 596.73176 169.5
[M+H-H2O]+ 540.76586 156.0
[M+HCOO]- 602.76680 172.4
[M+CH3COO]- 616.78245 224.8
[M+Na-2H]- 578.74327 151.9
[M]+ 557.76805 163.6
[M]- 557.76915 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.