CID 29775

2-heptanol, 5-ethyl-

Structural Information

Molecular Formula

C₉H₂₀O

SMILES

CCC(CC)CCC(C)O

InChI

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

InChIKey

DYNOLYWQCYQCKX-UHFFFAOYSA-N

Compound name

5-ethylheptan-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 33
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]+	145.158686	137.3
[M+Na]+	167.140628	142.4
[M-H]-	143.144134	135.8
[M+NH4]+	162.185233	158.3
[M+K]+	183.114568	141.9
[M+H-H2O]+	127.148670	132.8
[M+HCOO]-	189.149611	156.9
[M+CH3COO]-	203.165261	177.3
[M+Na-2H]-	165.126076	139.7
[M]+	144.15086142	137.9
[M]-	144.15195858	137.9

Literature stripe

literature stripe

Patent stripe

patents stripe