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 173.6
[M+Na]+ 383.04784 172.1
[M-H]- 359.05134 169.2
[M+NH4]+ 378.09244 185.9
[M+K]+ 399.02178 175.1
[M+H-H2O]+ 343.05588 163.0
[M+HCOO]- 405.05682 190.3
[M+CH3COO]- 419.07247 204.3
[M+Na-2H]- 381.03329 163.7
[M]+ 360.05807 174.7
[M]- 360.05917 174.7
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.