CID 3029588

Iodetryl

Structural Information

Molecular Formula
C20H38I2O2
SMILES
CCCCCCCCC(C(CCCCCCCC(=O)OCC)I)I
InChI
InChI=1S/C20H38I2O2/c1-3-5-6-7-9-12-15-18(21)19(22)16-13-10-8-11-14-17-20(23)24-4-2/h18-19H,3-17H2,1-2H3
InChIKey
OSUWTUZVEDSJAZ-UHFFFAOYSA-N
Compound name
ethyl 9,10-diiodooctadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

15
Patents

564.0961 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.103376 209.2
[M+Na]+ 587.085318 196.8
[M-H]- 563.088824 196.3
[M+NH4]+ 582.129923 212.6
[M+K]+ 603.059258 205.6
[M+H-H2O]+ 547.093360 196.2
[M+HCOO]- 609.094301 215.0
[M+CH3COO]- 623.109951 233.8
[M+Na-2H]- 585.070766 187.1
[M]+ 564.09555142 209.8
[M]- 564.09664858 209.8
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