CID 5365557

1,3,7-octatriene

Structural Information

Molecular Formula
C8H12
SMILES
C=CCC/C=C/C=C
InChI
InChI=1S/C8H12/c1-3-5-7-8-6-4-2/h3-5,7H,1-2,6,8H2/b7-5+
InChIKey
ZTJHDEXGCKAXRZ-FNORWQNLSA-N
Compound name
(3E)-octa-1,3,7-triene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2204
Patents

108.0939 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 109.101176 122.7
[M+Na]+ 131.083118 130.1
[M-H]- 107.086624 122.9
[M+NH4]+ 126.127723 145.9
[M+K]+ 147.057058 127.8
[M+H-H2O]+ 91.091160 118.6
[M+HCOO]- 153.092101 146.5
[M+CH3COO]- 167.107751 170.0
[M+Na-2H]- 129.068566 129.1
[M]+ 108.09335142 122.6
[M]- 108.09444858 122.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.