CID 11601

3-hexene

Structural Information

Molecular Formula

C₆H₁₂

SMILES

CCC=CCC

InChI

InChI=1S/C6H12/c1-3-5-6-4-2/h5-6H,3-4H2,1-2H3

InChIKey

ZQDPJFUHLCOCRG-UHFFFAOYSA-N

Compound name

hex-3-ene

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 22
References: 64293
Patents: 84.0939 Da
Monoisotopic Mass: 2.5
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]+	85.101176	116.7
[M+Na]+	107.08312	124.4
[M-H]-	83.086624	117.2
[M+NH4]+	102.12772	141.0
[M+K]+	123.05706	123.9
[M+H-H2O]+	67.091160	112.9
[M+HCOO]-	129.09210	140.8
[M+CH3COO]-	143.10775	165.8
[M+Na-2H]-	105.06857	124.2
[M]+	84.093351	117.3
[M]-	84.094449	117.3

Literature stripe

literature stripe

Patent stripe

patents stripe