CID 58332853

1174627-68-9

Structural Information

Molecular Formula

C₉H₁₇NO₃

SMILES

CC(CCC(=O)N(C)C)C(=O)OC

InChI

InChI=1S/C9H17NO3/c1-7(9(12)13-4)5-6-8(11)10(2)3/h7H,5-6H2,1-4H3

InChIKey

WEFZXWJJPHGTTN-UHFFFAOYSA-N

Compound name

methyl 5-(dimethylamino)-2-methyl-5-oxopentanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1011
Patents: 187.12085 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]+	188.12813	143.4
[M+Na]+	210.11007	148.8
[M-H]-	186.11357	145.0
[M+NH4]+	205.15467	163.5
[M+K]+	226.08401	150.8
[M+H-H2O]+	170.11811	137.9
[M+HCOO]-	232.11905	166.0
[M+CH3COO]-	246.13470	190.0
[M+Na-2H]-	208.09552	144.7
[M]+	187.12030	147.2
[M]-	187.12140	147.2

Literature stripe

literature stripe

Patent stripe

patents stripe