CID 21057

1-hepten-3-ol

Structural Information

Molecular Formula

C₇H₁₄O

SMILES

CCCCC(C=C)O

InChI

InChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h4,7-8H,2-3,5-6H2,1H3

InChIKey

PZKFYTOLVRCMOA-UHFFFAOYSA-N

Compound name

hept-1-en-3-ol

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 3
References: 579
Patents: 114.10446 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]+	115.11174	126.0
[M+Na]+	137.09368	132.5
[M-H]-	113.09718	124.9
[M+NH4]+	132.13828	148.2
[M+K]+	153.06762	131.5
[M+H-H2O]+	97.101720	122.0
[M+HCOO]-	159.10266	147.5
[M+CH3COO]-	173.11831	169.4
[M+Na-2H]-	135.07913	130.9
[M]+	114.10391	125.9
[M]-	114.10501	125.9

Literature stripe

literature stripe

Patent stripe

patents stripe