CID 36563

33620-52-9

Structural Information

Molecular Formula

C₈H₁₈NO₃

SMILES

C[N+](C)(C)C[C@H](CC(=O)OC)O

InChI

InChI=1S/C8H18NO3/c1-9(2,3)6-7(10)5-8(11)12-4/h7,10H,5-6H2,1-4H3/q+1/t7-/m0/s1

InChIKey

DHBMFSFLNJGAOW-ZETCQYMHSA-N

Compound name

[(2S)-2-hydroxy-4-methoxy-4-oxobutyl]-trimethylazanium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 176.12866 Da
Monoisotopic Mass: -0.5
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]+	177.13594	136.8
[M+Na]+	199.11788	142.7
[M-H]-	175.12138	137.4
[M+NH4]+	194.16248	156.9
[M+K]+	215.09182	138.3
[M+H-H2O]+	159.12592	135.2
[M+HCOO]-	221.12686	158.0
[M+CH3COO]-	235.14251	177.2
[M+Na-2H]-	197.10333	144.0
[M]+	176.12811	138.0
[M]-	176.12921	138.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe