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
3
Annotation Hits

0
References

14530
Patents

110.10955 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 111.11683 125.5
[M+Na]+ 133.09877 136.9
[M+NH4]+ 128.14337 134.2
[M+K]+ 149.07271 129.2
[M-H]- 109.10227 125.8
[M+Na-2H]- 131.08422 130.1
[M]+ 110.10900 127.1
[M]- 110.11010 127.1
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