CID 11083858

Hepta-1,6-dien-3-ol

Structural Information

Molecular Formula

C₇H₁₂O

SMILES

C=CCCC(C=C)O

InChI

InChI=1S/C7H12O/c1-3-5-6-7(8)4-2/h3-4,7-8H,1-2,5-6H2

InChIKey

UCCNWJJCBGANDL-UHFFFAOYSA-N

Compound name

hepta-1,6-dien-3-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 43
Patents: 112.08881 Da
Monoisotopic Mass: 1.7
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]+	113.096086	124.4
[M+Na]+	135.078028	131.2
[M-H]-	111.081534	123.3
[M+NH4]+	130.122633	146.5
[M+K]+	151.051968	129.5
[M+H-H2O]+	95.086070	120.4
[M+HCOO]-	157.087011	146.0
[M+CH3COO]-	171.102661	168.5
[M+Na-2H]-	133.063476	129.3
[M]+	112.08826142	123.5
[M]-	112.08935858	123.5

Literature stripe

literature stripe

Patent stripe

patents stripe