CID 3311341

Ethyl 3-phenylheptanoate

Structural Information

Molecular Formula

C₁₅H₂₂O₂

SMILES

CCCCC(CC(=O)OCC)C1=CC=CC=C1

InChI

InChI=1S/C15H22O2/c1-3-5-9-14(12-15(16)17-4-2)13-10-7-6-8-11-13/h6-8,10-11,14H,3-5,9,12H2,1-2H3

InChIKey

OFJIDOTWHOWUGE-UHFFFAOYSA-N

Compound name

ethyl 3-phenylheptanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 234.16199 Da
Monoisotopic Mass: 4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe