CID 56368

Brn 2543239

Structural Information

Molecular Formula
C14H17I3O4
SMILES
CCCCCCOC1=C(C(=C(C=C1I)I)OCC(=O)O)I
InChI
InChI=1S/C14H17I3O4/c1-2-3-4-5-6-20-13-9(15)7-10(16)14(12(13)17)21-8-11(18)19/h7H,2-6,8H2,1H3,(H,18,19)
InChIKey
KTHJPOKJLRUDMA-UHFFFAOYSA-N
Compound name
2-(3-hexoxy-2,4,6-triiodophenoxy)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

629.8261 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.83338 185.4
[M+Na]+ 652.81532 172.6
[M-H]- 628.81882 174.8
[M+NH4]+ 647.85992 185.7
[M+K]+ 668.78926 186.0
[M+H-H2O]+ 612.82336 172.6
[M+HCOO]- 674.82430 188.8
[M+CH3COO]- 688.83995 233.6
[M+Na-2H]- 650.80077 167.2
[M]+ 629.82555 182.7
[M]- 629.82665 182.7
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.