CID 40152

3-propyl-2-hexanol

Structural Information

Molecular Formula

C₉H₂₀O

SMILES

CCCC(CCC)C(C)O

InChI

InChI=1S/C9H20O/c1-4-6-9(7-5-2)8(3)10/h8-10H,4-7H2,1-3H3

InChIKey

JXZORDPWPPTAMR-UHFFFAOYSA-N

Compound name

3-propylhexan-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 55
Patents: 144.15141 Da
Monoisotopic Mass: 3.1
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]+	145.15869	137.3
[M+Na]+	167.14063	142.4
[M-H]-	143.14413	135.8
[M+NH4]+	162.18523	158.3
[M+K]+	183.11457	141.9
[M+H-H2O]+	127.14867	132.8
[M+HCOO]-	189.14961	156.9
[M+CH3COO]-	203.16526	177.3
[M+Na-2H]-	165.12608	139.7
[M]+	144.15086	137.9
[M]-	144.15196	137.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe