CID 46323

M-cresol, 6-nonyl-

Structural Information

Molecular Formula

C₁₆H₂₆O

SMILES

CCCCCCCCCC1=C(C=C(C=C1)C)O

InChI

InChI=1S/C16H26O/c1-3-4-5-6-7-8-9-10-15-12-11-14(2)13-16(15)17/h11-13,17H,3-10H2,1-2H3

InChIKey

HYAMSKRJESVFDG-UHFFFAOYSA-N

Compound name

5-methyl-2-nonylphenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 234.19836 Da
Monoisotopic Mass: 6.5
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]+	235.205636	158.9
[M+Na]+	257.187578	164.8
[M-H]-	233.191084	160.5
[M+NH4]+	252.232183	176.8
[M+K]+	273.161518	160.8
[M+H-H2O]+	217.195620	152.7
[M+HCOO]-	279.196561	179.9
[M+CH3COO]-	293.212211	194.2
[M+Na-2H]-	255.173026	161.5
[M]+	234.19781142	161.7
[M]-	234.19890858	161.7

Literature stripe

literature stripe

Patent stripe

patents stripe