CID 23246

1-benzocyclobutenyl n-butyl ketone

Structural Information

Molecular Formula
C13H16O
SMILES
CCCCC(=O)C1CC2=CC=CC=C12
InChI
InChI=1S/C13H16O/c1-2-3-8-13(14)12-9-10-6-4-5-7-11(10)12/h4-7,12H,2-3,8-9H2,1H3
InChIKey
XCLXRGHHJAIZOY-UHFFFAOYSA-N
Compound name
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)pentan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

188.12012 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.12740 139.9
[M+Na]+ 211.10934 148.2
[M+NH4]+ 206.15394 145.3
[M+K]+ 227.08328 142.8
[M-H]- 187.11284 139.6
[M+Na-2H]- 209.09479 143.5
[M]+ 188.11957 139.8
[M]- 188.12067 139.8
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.