CID 299882

1,3-cyclooctadiene

Structural Information

Molecular Formula
C8H12
SMILES
C1C/C=C\C=C/CC1
InChI
InChI=1S/C8H12/c1-2-4-6-8-7-5-3-1/h1-4H,5-8H2/b3-1-,4-2-
InChIKey
RRKODOZNUZCUBN-CCAGOZQPSA-N
Compound name
(1Z,3Z)-cycloocta-1,3-diene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

93
References

49837
Patents

108.0939 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 109.10118 133.9
[M+Na]+ 131.08312 138.4
[M-H]- 107.08662 135.7
[M+NH4]+ 126.12772 144.2
[M+K]+ 147.05706 139.1
[M+H-H2O]+ 91.091160 130.8
[M+HCOO]- 153.09210 144.4
[M+CH3COO]- 167.10775 215.5
[M+Na-2H]- 129.06857 136.5
[M]+ 108.09335 132.5
[M]- 108.09445 132.5
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