CID 3069674

2,2,8,8-tetramethyl-1,9-nonanediol

Structural Information

Molecular Formula

C₁₃H₂₈O₂

SMILES

CC(C)(CCCCCC(C)(C)CO)CO

InChI

InChI=1S/C13H28O2/c1-12(2,10-14)8-6-5-7-9-13(3,4)11-15/h14-15H,5-11H2,1-4H3

InChIKey

GMBAVFXBHYYKLG-UHFFFAOYSA-N

Compound name

2,2,8,8-tetramethylnonane-1,9-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 58
Patents: 216.20892 Da
Monoisotopic Mass: 3.6
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]+	217.216196	157.9
[M+Na]+	239.198138	162.3
[M-H]-	215.201644	154.7
[M+NH4]+	234.242743	175.6
[M+K]+	255.172078	160.2
[M+H-H2O]+	199.206180	153.9
[M+HCOO]-	261.207121	173.8
[M+CH3COO]-	275.222771	187.8
[M+Na-2H]-	237.183586	161.8
[M]+	216.20837142	160.0
[M]-	216.20946858	160.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe