CID 140597

2,7-dimethyl-2,7-octanediol

Structural Information

Molecular Formula

C₁₀H₂₂O₂

SMILES

CC(C)(CCCCC(C)(C)O)O

InChI

InChI=1S/C10H22O2/c1-9(2,11)7-5-6-8-10(3,4)12/h11-12H,5-8H2,1-4H3

InChIKey

LZMSJLJRUYKOQD-UHFFFAOYSA-N

Compound name

2,7-dimethyloctane-2,7-diol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 89
Patents: 174.16199 Da
Monoisotopic Mass: 1.5
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]+	175.16927	142.9
[M+Na]+	197.15121	151.0
[M+NH4]+	192.19581	149.3
[M+K]+	213.12515	147.3
[M-H]-	173.15471	140.0
[M+Na-2H]-	195.13666	144.7
[M]+	174.16144	143.1
[M]-	174.16254	143.1

Literature stripe

literature stripe

Patent stripe

patents stripe