CID 8842

Citronellol

Structural Information

Molecular Formula

C₁₀H₂₀O

SMILES

CC(CCC=C(C)C)CCO

InChI

InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3

InChIKey

QMVPMAAFGQKVCJ-UHFFFAOYSA-N

Compound name

3,7-dimethyloct-6-en-1-ol

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 392
References: 59005
Patents: 156.15141 Da
Monoisotopic Mass: 3.2
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]+	157.158686	140.5
[M+Na]+	179.140628	145.6
[M-H]-	155.144134	138.9
[M+NH4]+	174.185233	161.0
[M+K]+	195.114568	144.2
[M+H-H2O]+	139.148670	135.9
[M+HCOO]-	201.149611	159.9
[M+CH3COO]-	215.165261	178.7
[M+Na-2H]-	177.126076	142.4
[M]+	156.15086142	140.7
[M]-	156.15195858	140.7

Literature stripe

literature stripe

Patent stripe

patents stripe