CID 32837

25201-40-5

Structural Information

Molecular Formula

C₈H₁₄O

SMILES

CC(CC=C)(CC=C)O

InChI

InChI=1S/C8H14O/c1-4-6-8(3,9)7-5-2/h4-5,9H,1-2,6-7H2,3H3

InChIKey

WAXJJHZQRWWQIR-UHFFFAOYSA-N

Compound name

4-methylhepta-1,6-dien-4-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 124
Patents: 126.10446 Da
Monoisotopic Mass: 2.0
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]+	127.111736	128.4
[M+Na]+	149.093678	135.5
[M-H]-	125.097184	127.3
[M+NH4]+	144.138283	150.2
[M+K]+	165.067618	133.5
[M+H-H2O]+	109.101720	124.8
[M+HCOO]-	171.102661	149.2
[M+CH3COO]-	185.118311	171.0
[M+Na-2H]-	147.079126	134.7
[M]+	126.10391142	128.1
[M]-	126.10500858	128.1

Literature stripe

literature stripe

Patent stripe

patents stripe