CID 11587

1,4-pentadiene

Structural Information

Molecular Formula

C₅H₈

SMILES

C=CCC=C

InChI

InChI=1S/C5H8/c1-3-5-4-2/h3-4H,1-2,5H2

InChIKey

QYZLKGVUSQXAMU-UHFFFAOYSA-N

Compound name

penta-1,4-diene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 56
References: 67716
Patents: 68.0626 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]+	69.069876	110.2
[M+Na]+	91.051818	118.5
[M-H]-	67.055324	110.9
[M+NH4]+	86.096423	134.9
[M+K]+	107.02576	117.6
[M+H-H2O]+	51.059860	106.7
[M+HCOO]-	113.06080	134.8
[M+CH3COO]-	127.07645	162.5
[M+Na-2H]-	89.037266	118.3
[M]+	68.062051	109.8
[M]-	68.063149	109.8

Literature stripe

literature stripe

Patent stripe

patents stripe