CID 5364394

1,5-heptadiene

Structural Information

Molecular Formula

C₇H₁₂

SMILES

C/C=C/CCC=C

InChI

InChI=1S/C7H12/c1-3-5-7-6-4-2/h3-4,6H,1,5,7H2,2H3/b6-4+

InChIKey

ZGXMNEKDFYUNDQ-GQCTYLIASA-N

Compound name

(5E)-hepta-1,5-diene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4204
Patents: 96.0939 Da
Monoisotopic Mass: 2.7
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]+	97.101176	121.1
[M+Na]+	119.08312	132.6
[M+NH4]+	114.12772	129.9
[M+K]+	135.05706	125.2
[M-H]-	95.086624	121.4
[M+Na-2H]-	117.06857	125.9
[M]+	96.093351	122.7
[M]-	96.094449	122.7

Literature stripe

literature stripe

Patent stripe

patents stripe