CID 136921

4-methyl-1-hepten-4-ol

Structural Information

Molecular Formula

C₈H₁₆O

SMILES

CCCC(C)(CC=C)O

InChI

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

InChIKey

PYKQMQBNPLNLPS-UHFFFAOYSA-N

Compound name

4-methylhept-1-en-4-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 51
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	129.9
[M+Na]+	151.10934	139.9
[M+NH4]+	146.15394	137.6
[M+K]+	167.08328	134.4
[M-H]-	127.11284	128.6
[M+Na-2H]-	149.09479	133.3
[M]+	128.11957	130.8
[M]-	128.12067	130.8

Literature stripe

literature stripe

Patent stripe

patents stripe