CID 13509764

2-benzylcyclobutan-1-one

Structural Information

Molecular Formula
C11H12O
SMILES
C1CC(=O)C1CC2=CC=CC=C2
InChI
InChI=1S/C11H12O/c12-11-7-6-10(11)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKey
AFYMHYLHIKWELX-UHFFFAOYSA-N
Compound name
2-benzylcyclobutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

160.08882 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.09610 128.0
[M+Na]+ 183.07804 134.5
[M-H]- 159.08154 134.7
[M+NH4]+ 178.12264 142.5
[M+K]+ 199.05198 135.2
[M+H-H2O]+ 143.08608 117.2
[M+HCOO]- 205.08702 150.8
[M+CH3COO]- 219.10267 181.3
[M+Na-2H]- 181.06349 134.6
[M]+ 160.08827 135.6
[M]- 160.08937 135.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe