CID 5362614

2-ethylhex-2-enol

Structural Information

Molecular Formula

C₈H₁₆O

SMILES

CCC/C=C(\CC)/CO

InChI

InChI=1S/C8H16O/c1-3-5-6-8(4-2)7-9/h6,9H,3-5,7H2,1-2H3/b8-6+

InChIKey

JSRFYJBJQPGAAA-SOFGYWHQSA-N

Compound name

(E)-2-ethylhex-2-en-1-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 193
Patents: 128.12012 Da
Monoisotopic Mass: 2.4
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]+	129.127396	130.9
[M+Na]+	151.109338	137.1
[M-H]-	127.112844	129.6
[M+NH4]+	146.153943	152.6
[M+K]+	167.083278	135.8
[M+H-H2O]+	111.117380	126.7
[M+HCOO]-	173.118321	152.0
[M+CH3COO]-	187.133971	171.8
[M+Na-2H]-	149.094786	135.2
[M]+	128.11957142	131.0
[M]-	128.12066858	131.0

Literature stripe

literature stripe

Patent stripe

patents stripe