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 140.4
[M+Na]+ 211.10934 146.7
[M-H]- 187.11284 144.7
[M+NH4]+ 206.15394 155.0
[M+K]+ 227.08328 147.0
[M+H-H2O]+ 171.11738 129.8
[M+HCOO]- 233.11832 161.2
[M+CH3COO]- 247.13397 189.4
[M+Na-2H]- 209.09479 146.0
[M]+ 188.11957 150.7
[M]- 188.12067 150.7
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.