CID 5367391

2,4-heptadien-1-ol

Structural Information

Molecular Formula

C₇H₁₂O

SMILES

CC/C=C/C=C/CO

InChI

InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h3-6,8H,2,7H2,1H3/b4-3+,6-5+

InChIKey

MDRZSADXFOPYOC-VNKDHWASSA-N

Compound name

(2E,4E)-hepta-2,4-dien-1-ol

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 1
References: 123
Patents: 112.08881 Da
Monoisotopic Mass: 1.5
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	131.5
[M-H]-	111.081534	123.2
[M+NH4]+	130.122633	146.8
[M+K]+	151.051968	129.5
[M+H-H2O]+	95.086070	120.4
[M+HCOO]-	157.087011	147.0
[M+CH3COO]-	171.102661	166.3
[M+Na-2H]-	133.063476	130.6
[M]+	112.08826142	124.0
[M]-	112.08935858	124.0

Literature stripe

literature stripe

Patent stripe

patents stripe