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]+ 189.127396 140.4
[M+Na]+ 211.109338 146.7
[M-H]- 187.112844 144.7
[M+NH4]+ 206.153943 155.0
[M+K]+ 227.083278 147.0
[M+H-H2O]+ 171.117380 129.8
[M+HCOO]- 233.118321 161.2
[M+CH3COO]- 247.133971 189.4
[M+Na-2H]- 209.094786 146.0
[M]+ 188.11957142 150.7
[M]- 188.12066858 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.