CID 20161973

Schembl10600889

Structural Information

Molecular Formula

C₂₄H₄₀O₂

SMILES

CCCCCCCCCCCCCCCC(=O)C1=C(C=CC(=C1)C)OC

InChI

InChI=1S/C24H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(25)22-20-21(2)18-19-24(22)26-3/h18-20H,4-17H2,1-3H3

InChIKey

FKRYCSCPYGIRKD-UHFFFAOYSA-N

Compound name

1-(2-methoxy-5-methylphenyl)hexadecan-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 6
Patents: 360.30283 Da
Monoisotopic Mass: 9.3
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]+	361.310106	197.3
[M+Na]+	383.292048	200.1
[M-H]-	359.295554	198.8
[M+NH4]+	378.336653	210.4
[M+K]+	399.265988	195.4
[M+H-H2O]+	343.300090	189.0
[M+HCOO]-	405.301031	216.4
[M+CH3COO]-	419.316681	222.5
[M+Na-2H]-	381.277496	194.7
[M]+	360.30228142	205.0
[M]-	360.30337858	205.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe