CID 169501895

Schembl23930788

Structural Information

Molecular Formula
C8H12
SMILES
CCC=C/C=C/C=C
InChI
InChI=1S/C8H12/c1-3-5-7-8-6-4-2/h3,5-8H,1,4H2,2H3/b7-5+,8-6?
InChIKey
HOXGZVUCAYFWGR-UOBFQKKOSA-N
Compound name
(3E)-octa-1,3,5-triene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

108.0939 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 109.101176 122.9
[M+Na]+ 131.083118 130.4
[M-H]- 107.086624 123.1
[M+NH4]+ 126.127723 146.1
[M+K]+ 147.057058 128.1
[M+H-H2O]+ 91.091160 118.9
[M+HCOO]- 153.092101 146.7
[M+CH3COO]- 167.107751 169.3
[M+Na-2H]- 129.068566 129.3
[M]+ 108.09335142 122.7
[M]- 108.09444858 122.7
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

patents stripe