CID 54181019

5-methyl-2-hepten-4-ol

Structural Information

Molecular Formula

C₈H₁₆O

SMILES

CCC(C)C(C=CC)O

InChI

InChI=1S/C8H16O/c1-4-6-8(9)7(3)5-2/h4,6-9H,5H2,1-3H3

InChIKey

PBUFFSDVAJFDKT-UHFFFAOYSA-N

Compound name

5-methylhept-2-en-4-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 128.12012 Da
Monoisotopic Mass: 2.1
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]+	129.12740	131.1
[M+Na]+	151.10934	137.1
[M-H]-	127.11284	129.9
[M+NH4]+	146.15394	152.8
[M+K]+	167.08328	136.2
[M+H-H2O]+	111.11738	127.0
[M+HCOO]-	173.11832	151.2
[M+CH3COO]-	187.13397	172.6
[M+Na-2H]-	149.09479	134.1
[M]+	128.11957	130.6
[M]-	128.12067	130.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe