CID 298877

9-benzoylnonanoic acid

Structural Information

Molecular Formula

C₁₆H₂₂O₃

SMILES

C1=CC=C(C=C1)C(=O)CCCCCCCCC(=O)O

InChI

InChI=1S/C16H22O3/c17-15(14-10-6-5-7-11-14)12-8-3-1-2-4-9-13-16(18)19/h5-7,10-11H,1-4,8-9,12-13H2,(H,18,19)

InChIKey

KZXDTTMFTKLRDV-UHFFFAOYSA-N

Compound name

10-oxo-10-phenyldecanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 262.1569 Da
Monoisotopic Mass: 3.9
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]+	263.16418	164.3
[M+Na]+	285.14612	174.3
[M+NH4]+	280.19072	170.5
[M+K]+	301.12006	167.8
[M-H]-	261.14962	164.4
[M+Na-2H]-	283.13157	168.3
[M]+	262.15635	165.5
[M]-	262.15745	165.5

Literature stripe

literature stripe

Patent stripe

patents stripe