CID 43046

P-tolyl octanoate

Structural Information

Molecular Formula
C15H22O2
SMILES
CCCCCCCC(=O)OC1=CC=C(C=C1)C
InChI
InChI=1S/C15H22O2/c1-3-4-5-6-7-8-15(16)17-14-11-9-13(2)10-12-14/h9-12H,3-8H2,1-2H3
InChIKey
ALRYNTSLFYRKGF-UHFFFAOYSA-N
Compound name
(4-methylphenyl) octanoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

353
Patents

234.16199 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.16927 156.9
[M+Na]+ 257.15121 162.8
[M-H]- 233.15471 159.9
[M+NH4]+ 252.19581 175.0
[M+K]+ 273.12515 160.3
[M+H-H2O]+ 217.15925 150.3
[M+HCOO]- 279.16019 179.2
[M+CH3COO]- 293.17584 193.9
[M+Na-2H]- 255.13666 159.9
[M]+ 234.16144 160.9
[M]- 234.16254 160.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe