CID 11170949

3-methoxy-3-methylbutanal

Structural Information

Molecular Formula

C₆H₁₂O₂

SMILES

CC(C)(CC=O)OC

InChI

InChI=1S/C6H12O2/c1-6(2,8-3)4-5-7/h5H,4H2,1-3H3

InChIKey

JEERAMZIKOLMNQ-UHFFFAOYSA-N

Compound name

3-methoxy-3-methylbutanal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 72
Patents: 116.08373 Da
Monoisotopic Mass: 0.1
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]+	117.09101	122.8
[M+Na]+	139.07295	130.9
[M-H]-	115.07645	123.5
[M+NH4]+	134.11755	145.8
[M+K]+	155.04689	131.5
[M+H-H2O]+	99.080990	119.2
[M+HCOO]-	161.08193	145.8
[M+CH3COO]-	175.09758	170.6
[M+Na-2H]-	137.05840	130.8
[M]+	116.08318	126.0
[M]-	116.08428	126.0

Literature stripe

literature stripe

Patent stripe

patents stripe