CID 85830

3,7-dimethyl-2-octanol

Structural Information

Molecular Formula

C₁₀H₂₂O

SMILES

CC(C)CCCC(C)C(C)O

InChI

InChI=1S/C10H22O/c1-8(2)6-5-7-9(3)10(4)11/h8-11H,5-7H2,1-4H3

InChIKey

XCWMPEYBKUYTLZ-UHFFFAOYSA-N

Compound name

3,7-dimethyloctan-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 50
Patents: 158.16707 Da
Monoisotopic Mass: 3.5
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]+	159.17435	142.0
[M+Na]+	181.15629	146.6
[M-H]-	157.15979	140.5
[M+NH4]+	176.20089	162.4
[M+K]+	197.13023	146.2
[M+H-H2O]+	141.16433	137.4
[M+HCOO]-	203.16527	160.3
[M+CH3COO]-	217.18092	181.2
[M+Na-2H]-	179.14174	142.6
[M]+	158.16652	142.4
[M]-	158.16762	142.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe