CID 22561324

6-nonyl-2,4-xylenol

Structural Information

Molecular Formula

C₁₇H₂₈O

SMILES

CCCCCCCCCC1=CC(=CC(=C1O)C)C

InChI

InChI=1S/C17H28O/c1-4-5-6-7-8-9-10-11-16-13-14(2)12-15(3)17(16)18/h12-13,18H,4-11H2,1-3H3

InChIKey

BPZHOENCTZZEFP-UHFFFAOYSA-N

Compound name

2,4-dimethyl-6-nonylphenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 248.21402 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]+	249.22130	162.8
[M+Na]+	271.20324	169.2
[M-H]-	247.20674	164.7
[M+NH4]+	266.24784	180.4
[M+K]+	287.17718	165.1
[M+H-H2O]+	231.21128	156.7
[M+HCOO]-	293.21222	183.4
[M+CH3COO]-	307.22787	198.3
[M+Na-2H]-	269.18869	164.2
[M]+	248.21347	166.4
[M]-	248.21457	166.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe