CID 517653

1,3-octadiene

Structural Information

Molecular Formula
C8H14
SMILES
CCCC/C=C/C=C
InChI
InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3,5,7H,1,4,6,8H2,2H3/b7-5+
InChIKey
QTYUSOHYEPOHLV-FNORWQNLSA-N
Compound name
(3E)-octa-1,3-diene
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

14
References

21925
Patents

110.10955 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 111.116826 124.4
[M+Na]+ 133.098768 131.5
[M-H]- 109.102274 124.6
[M+NH4]+ 128.143373 147.6
[M+K]+ 149.072708 129.8
[M+H-H2O]+ 93.106810 120.3
[M+HCOO]- 155.107751 148.0
[M+CH3COO]- 169.123401 171.0
[M+Na-2H]- 131.084216 130.8
[M]+ 110.10900142 125.0
[M]- 110.11009858 125.0
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