CID 5367588

2,4-octadiene

Structural Information

Molecular Formula
C8H14
SMILES
CCC/C=C/C=C/C
InChI
InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3,5,7-8H,4,6H2,1-2H3/b5-3+,8-7+
InChIKey
NZLCAHVLJPDRBL-VSAQMIDASA-N
Compound name
(2E,4E)-octa-2,4-diene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

817
Patents

110.10955 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 111.116826 124.6
[M+Na]+ 133.098768 131.8
[M-H]- 109.102274 124.8
[M+NH4]+ 128.143373 147.9
[M+K]+ 149.072708 130.1
[M+H-H2O]+ 93.106810 120.5
[M+HCOO]- 155.107751 148.2
[M+CH3COO]- 169.123401 170.3
[M+Na-2H]- 131.084216 131.0
[M]+ 110.10900142 125.2
[M]- 110.11009858 125.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe