CID 94310

2-ethylhexyl benzoate

Structural Information

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

2D Structure

compound 2d structure
5
Annotation Hits

1
References

7842
Patents

234.16199 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.169266 158.0
[M+Na]+ 257.151208 162.7
[M-H]- 233.154714 160.7
[M+NH4]+ 252.195813 175.7
[M+K]+ 273.125148 160.7
[M+H-H2O]+ 217.159250 151.2
[M+HCOO]- 279.160191 179.3
[M+CH3COO]- 293.175841 193.6
[M+Na-2H]- 255.136656 160.4
[M]+ 234.16144142 160.9
[M]- 234.16253858 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