CID 43209

60075-84-5

Structural Information

Molecular Formula
C17H25IO3
SMILES
CCCCCCOC(=O)OCCC(C)C1=CC=C(C=C1)I
InChI
InChI=1S/C17H25IO3/c1-3-4-5-6-12-20-17(19)21-13-11-14(2)15-7-9-16(18)10-8-15/h7-10,14H,3-6,11-13H2,1-2H3
InChIKey
CSNJHTNBRRBHSS-UHFFFAOYSA-N
Compound name
hexyl 3-(4-iodophenyl)butyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.08484 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.09212 184.7
[M+Na]+ 427.07406 187.4
[M+NH4]+ 422.11866 186.7
[M+K]+ 443.04800 183.7
[M-H]- 403.07756 179.2
[M+Na-2H]- 425.05951 175.6
[M]+ 404.08429 182.3
[M]- 404.08539 182.3
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

No patent data available for this compound.