CID 66366390

3-(benzyloxy)-2,2-dimethylcyclobutan-1-one

Structural Information

Molecular Formula

C₁₃H₁₆O₂

SMILES

CC1(C(CC1=O)OCC2=CC=CC=C2)C

InChI

InChI=1S/C13H16O2/c1-13(2)11(14)8-12(13)15-9-10-6-4-3-5-7-10/h3-7,12H,8-9H2,1-2H3

InChIKey

OQYCKJLAKYHLTP-UHFFFAOYSA-N

Compound name

2,2-dimethyl-3-phenylmethoxycyclobutan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 204.11504 Da
Monoisotopic Mass: 2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	205.122316	141.8
[M+Na]+	227.104258	149.1
[M-H]-	203.107764	148.9
[M+NH4]+	222.148863	156.8
[M+K]+	243.078198	149.9
[M+H-H2O]+	187.112300	131.6
[M+HCOO]-	249.113241	164.1
[M+CH3COO]-	263.128891	189.7
[M+Na-2H]-	225.089706	147.5
[M]+	204.11449142	152.2
[M]-	204.11558858	152.2

Literature stripe

literature stripe

Patent stripe

patents stripe