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 187.7
[M+Na]+ 427.07406 185.0
[M-H]- 403.07756 183.0
[M+NH4]+ 422.11866 198.1
[M+K]+ 443.04800 188.6
[M+H-H2O]+ 387.08210 176.5
[M+HCOO]- 449.08304 202.9
[M+CH3COO]- 463.09869 211.9
[M+Na-2H]- 425.05951 175.4
[M]+ 404.08429 190.0
[M]- 404.08539 190.0
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