CID 50013

P-iodobenzyl octanoate

Structural Information

Molecular Formula
C15H21IO2
SMILES
CCCCCCCC(=O)OCC1=CC=C(C=C1)I
InChI
InChI=1S/C15H21IO2/c1-2-3-4-5-6-7-15(17)18-12-13-8-10-14(16)11-9-13/h8-11H,2-7,12H2,1H3
InChIKey
SVYNEJFXKXPMLE-UHFFFAOYSA-N
Compound name
(4-iodophenyl)methyl octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.05862 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.06590 171.3
[M+Na]+ 383.04784 175.1
[M+NH4]+ 378.09244 174.3
[M+K]+ 399.02178 170.7
[M-H]- 359.05134 166.6
[M+Na-2H]- 381.03329 163.6
[M]+ 360.05807 169.4
[M]- 360.05917 169.4
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.