CID 106940

67874-83-3

Structural Information

Molecular Formula
C15H22O2
SMILES
CCCCC(CC)C(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C15H22O2/c1-3-5-11-14(4-2)15(16)17-12-13-9-7-6-8-10-13/h6-10,14H,3-5,11-12H2,1-2H3
InChIKey
FHCYNCMLCRSWSM-UHFFFAOYSA-N
Compound name
benzyl 2-ethylhexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

207
Patents

234.16199 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.16927 158.0
[M+Na]+ 257.15121 162.7
[M-H]- 233.15471 160.7
[M+NH4]+ 252.19581 175.7
[M+K]+ 273.12515 160.7
[M+H-H2O]+ 217.15925 151.2
[M+HCOO]- 279.16019 179.3
[M+CH3COO]- 293.17584 193.6
[M+Na-2H]- 255.13666 160.4
[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