CID 6366460

3-(p-cumenyl)-2-octylpropionaldehyde

Structural Information

Molecular Formula

C₂₀H₃₂O

SMILES

CCCCCCCCC(CC1=CC=C(C=C1)C(C)C)C=O

InChI

InChI=1S/C20H32O/c1-4-5-6-7-8-9-10-19(16-21)15-18-11-13-20(14-12-18)17(2)3/h11-14,16-17,19H,4-10,15H2,1-3H3

InChIKey

OITFAOHCTDPSPO-UHFFFAOYSA-N

Compound name

2-[(4-propan-2-ylphenyl)methyl]decanal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 288.24533 Da
Monoisotopic Mass: 6.9
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]+	289.252606	176.8
[M+Na]+	311.234548	180.2
[M-H]-	287.238054	178.8
[M+NH4]+	306.279153	192.5
[M+K]+	327.208488	176.4
[M+H-H2O]+	271.242590	169.4
[M+HCOO]-	333.243531	196.0
[M+CH3COO]-	347.259181	208.4
[M+Na-2H]-	309.219996	175.8
[M]+	288.24478142	180.5
[M]-	288.24587858	180.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe