CID 15744442

5387-19-9

Structural Information

Molecular Formula
C12H12O
SMILES
C1CC2CC1C3=CC=CC=C3C2=O
InChI
InChI=1S/C12H12O/c13-12-9-6-5-8(7-9)10-3-1-2-4-11(10)12/h1-4,8-9H,5-7H2
InChIKey
IBFUSCJVVKLKGK-UHFFFAOYSA-N
Compound name
tricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

172.08882 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.09610 134.5
[M+Na]+ 195.07804 142.8
[M-H]- 171.08154 138.4
[M+NH4]+ 190.12264 159.5
[M+K]+ 211.05198 139.0
[M+H-H2O]+ 155.08608 129.6
[M+HCOO]- 217.08702 154.4
[M+CH3COO]- 231.10267 148.2
[M+Na-2H]- 193.06349 141.2
[M]+ 172.08827 132.8
[M]- 172.08937 132.8
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.