CID 85577839

3,3-dimethyl-2-phenylcyclobutan-1-one

Structural Information

Molecular Formula
C12H14O
SMILES
CC1(CC(=O)C1C2=CC=CC=C2)C
InChI
InChI=1S/C12H14O/c1-12(2)8-10(13)11(12)9-6-4-3-5-7-9/h3-7,11H,8H2,1-2H3
InChIKey
VOPKZXHBZINPAK-UHFFFAOYSA-N
Compound name
3,3-dimethyl-2-phenylcyclobutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

174.10446 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.111736 134.1
[M+Na]+ 197.093678 142.0
[M-H]- 173.097184 141.4
[M+NH4]+ 192.138283 150.4
[M+K]+ 213.067618 142.4
[M+H-H2O]+ 157.101720 124.4
[M+HCOO]- 219.102661 156.5
[M+CH3COO]- 233.118311 184.8
[M+Na-2H]- 195.079126 140.3
[M]+ 174.10391142 142.8
[M]- 174.10500858 142.8
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.