CID 3020978

85828-82-6

Structural Information

Molecular Formula
C17H16I2O4
SMILES
CCOC(=O)CC1=CC(=C(C(=C1)I)OC2=CC=C(C=C2)OC)I
InChI
InChI=1S/C17H16I2O4/c1-3-22-16(20)10-11-8-14(18)17(15(19)9-11)23-13-6-4-12(21-2)5-7-13/h4-9H,3,10H2,1-2H3
InChIKey
BCLWYRUGYYCELP-UHFFFAOYSA-N
Compound name
ethyl 2-[3,5-diiodo-4-(4-methoxyphenoxy)phenyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

537.9138 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.92108 193.0
[M+Na]+ 560.90302 185.9
[M-H]- 536.90652 186.4
[M+NH4]+ 555.94762 197.0
[M+K]+ 576.87696 195.0
[M+H-H2O]+ 520.91106 178.7
[M+HCOO]- 582.91200 203.3
[M+CH3COO]- 596.92765 225.6
[M+Na-2H]- 558.88847 176.4
[M]+ 537.91325 192.3
[M]- 537.91435 192.3
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