CID 37508

36687-98-6

Structural Information

Molecular Formula

C₆H₁₂O₂

SMILES

CC(=O)C(C)(C)OC

InChI

InChI=1S/C6H12O2/c1-5(7)6(2,3)8-4/h1-4H3

InChIKey

WIDVGAUYQJKBRR-UHFFFAOYSA-N

Compound name

3-methoxy-3-methylbutan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 140
Patents: 116.08373 Da
Monoisotopic Mass: 0.4
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]+	117.09101	122.5
[M+Na]+	139.07295	130.4
[M-H]-	115.07645	123.4
[M+NH4]+	134.11755	145.5
[M+K]+	155.04689	131.4
[M+H-H2O]+	99.080990	119.0
[M+HCOO]-	161.08193	144.6
[M+CH3COO]-	175.09758	171.4
[M+Na-2H]-	137.05840	129.3
[M]+	116.08318	125.0
[M]-	116.08428	125.0

Literature stripe

literature stripe

Patent stripe

patents stripe