CID 96433

Dimethylketene dimer

Structural Information

Molecular Formula

C₈H₁₂O₂

SMILES

CC(=C1C(C(=O)O1)(C)C)C

InChI

InChI=1S/C8H12O2/c1-5(2)6-8(3,4)7(9)10-6/h1-4H3

InChIKey

OKAAPXFKYOTAEN-UHFFFAOYSA-N

Compound name

3,3-dimethyl-4-propan-2-ylideneoxetan-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 46
Patents: 140.08372 Da
Monoisotopic Mass: 2.1
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]+	141.090996	125.1
[M+Na]+	163.072938	132.9
[M-H]-	139.076444	130.3
[M+NH4]+	158.117543	141.6
[M+K]+	179.046878	136.4
[M+H-H2O]+	123.080980	117.4
[M+HCOO]-	185.081921	145.6
[M+CH3COO]-	199.097571	178.9
[M+Na-2H]-	161.058386	130.9
[M]+	140.08317142	135.3
[M]-	140.08426858	135.3

Literature stripe

literature stripe

Patent stripe

patents stripe