CID 582301

Benzobicyclo[2.2.2]octene

Structural Information

Molecular Formula
C12H14
SMILES
C1CC2CCC1C3=CC=CC=C23
InChI
InChI=1S/C12H14/c1-2-4-12-10-7-5-9(6-8-10)11(12)3-1/h1-4,9-10H,5-8H2
InChIKey
ORCQJRXQASSNAQ-UHFFFAOYSA-N
Compound name
tricyclo[6.2.2.02,7]dodeca-2,4,6-triene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

399
Patents

158.10954 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.116816 130.1
[M+Na]+ 181.098758 134.8
[M-H]- 157.102264 129.8
[M+NH4]+ 176.143363 155.4
[M+K]+ 197.072698 131.4
[M+H-H2O]+ 141.106800 124.4
[M+HCOO]- 203.107741 143.6
[M+CH3COO]- 217.123391 141.8
[M+Na-2H]- 179.084206 142.4
[M]+ 158.10899142 129.5
[M]- 158.11008858 129.5
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