CID 3028594

3-propyl-1-hexanol

Structural Information

Molecular Formula

C₉H₂₀O

SMILES

CCCC(CCC)CCO

InChI

InChI=1S/C9H20O/c1-3-5-9(6-4-2)7-8-10/h9-10H,3-8H2,1-2H3

InChIKey

MHJIVMDBOGBUHH-UHFFFAOYSA-N

Compound name

3-propylhexan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 86
Patents: 144.15141 Da
Monoisotopic Mass: 3.4
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]+	145.158686	137.0
[M+Na]+	167.140628	142.3
[M-H]-	143.144134	135.4
[M+NH4]+	162.185233	158.0
[M+K]+	183.114568	141.4
[M+H-H2O]+	127.148670	132.4
[M+HCOO]-	189.149611	157.5
[M+CH3COO]-	203.165261	176.5
[M+Na-2H]-	165.126076	140.7
[M]+	144.15086142	138.3
[M]-	144.15195858	138.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe