CID 44366678

2-(butyldimethylazaniumyl)acetate

Structural Information

Molecular Formula

C₈H₁₈NO₂

SMILES

CCCC[N+](C)(C)CC(=O)O

InChI

InChI=1S/C8H17NO2/c1-4-5-6-9(2,3)7-8(10)11/h4-7H2,1-3H3/p+1

InChIKey

QWVNYYTZIQWSRS-UHFFFAOYSA-O

Compound name

butyl-(carboxymethyl)-dimethylazanium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 160.13376 Da
Monoisotopic Mass: 1.1
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]+	161.14104	133.9
[M+Na]+	183.12298	140.0
[M-H]-	159.12648	134.5
[M+NH4]+	178.16758	154.7
[M+K]+	199.09692	134.7
[M+H-H2O]+	143.13102	132.4
[M+HCOO]-	205.13196	155.9
[M+CH3COO]-	219.14761	175.2
[M+Na-2H]-	181.10843	142.2
[M]+	160.13321	134.4
[M]-	160.13431	134.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe