CID 137072

Pm5zf97ydl

Structural Information

Molecular Formula

C₇H₁₂

SMILES

CC=CCCC=C

InChI

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

InChIKey

ZGXMNEKDFYUNDQ-UHFFFAOYSA-N

Compound name

hepta-1,5-diene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 8830
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	119.7
[M+Na]+	119.08312	127.3
[M-H]-	95.086624	120.1
[M+NH4]+	114.12772	143.5
[M+K]+	135.05706	125.9
[M+H-H2O]+	79.091160	115.8
[M+HCOO]-	141.09210	143.7
[M+CH3COO]-	155.10775	167.9
[M+Na-2H]-	117.06857	126.7
[M]+	96.093351	120.0
[M]-	96.094449	120.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.