CID 12757500

1-(1-phenylcyclobutyl)ethanone

Structural Information

Molecular Formula
C12H14O
SMILES
CC(=O)C1(CCC1)C2=CC=CC=C2
InChI
InChI=1S/C12H14O/c1-10(13)12(8-5-9-12)11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3
InChIKey
BOTZEZSQGAVDGN-UHFFFAOYSA-N
Compound name
1-(1-phenylcyclobutyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

174.10446 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.111736 136.9
[M+Na]+ 197.093678 142.6
[M-H]- 173.097184 143.5
[M+NH4]+ 192.138283 152.4
[M+K]+ 213.067618 143.5
[M+H-H2O]+ 157.101720 126.6
[M+HCOO]- 219.102661 158.3
[M+CH3COO]- 233.118311 183.5
[M+Na-2H]- 195.079126 143.0
[M]+ 174.10391142 144.1
[M]- 174.10500858 144.1
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

patents stripe