CID 101945

Octa-1,3,7-triene

Structural Information

Molecular Formula
C8H12
SMILES
C=CCCC=CC=C
InChI
InChI=1S/C8H12/c1-3-5-7-8-6-4-2/h3-5,7H,1-2,6,8H2
InChIKey
ZTJHDEXGCKAXRZ-UHFFFAOYSA-N
Compound name
octa-1,3,7-triene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

3332
Patents

108.0939 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 109.10118 122.7
[M+Na]+ 131.08312 130.1
[M-H]- 107.08662 122.9
[M+NH4]+ 126.12772 145.9
[M+K]+ 147.05706 127.8
[M+H-H2O]+ 91.091160 118.6
[M+HCOO]- 153.09210 146.5
[M+CH3COO]- 167.10775 170.0
[M+Na-2H]- 129.06857 129.1
[M]+ 108.09335 122.6
[M]- 108.09445 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

literature stripe

Patent stripe

patents stripe