CID 317555

5-methoxy-3-methyl-5-oxopentanoic acid

Structural Information

Molecular Formula

C₇H₁₂O₄

SMILES

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

InChI

InChI=1S/C7H12O4/c1-5(3-6(8)9)4-7(10)11-2/h5H,3-4H2,1-2H3,(H,8,9)

InChIKey

BYBMHSADRRMVHY-UHFFFAOYSA-N

Compound name

5-methoxy-3-methyl-5-oxopentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 176
Patents: 160.07356 Da
Monoisotopic Mass: 0.8
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]+	161.080836	133.4
[M+Na]+	183.062778	139.8
[M-H]-	159.066284	132.4
[M+NH4]+	178.107383	153.4
[M+K]+	199.036718	140.5
[M+H-H2O]+	143.070820	128.9
[M+HCOO]-	205.071761	153.8
[M+CH3COO]-	219.087411	175.6
[M+Na-2H]-	181.048226	135.8
[M]+	160.07301142	135.6
[M]-	160.07410858	135.6

Literature stripe

literature stripe

Patent stripe

patents stripe