CID 54726525

10485-23-1

Structural Information

Molecular Formula

C₉H₁₈NO₃

SMILES

CCOC(=O)C=C(C[N+](C)(C)C)O

InChI

InChI=1S/C9H17NO3/c1-5-13-9(12)6-8(11)7-10(2,3)4/h6H,5,7H2,1-4H3/p+1

InChIKey

SSNCISRVGSERBZ-UHFFFAOYSA-O

Compound name

(4-ethoxy-2-hydroxy-4-oxobut-2-enyl)-trimethylazanium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 188.12866 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]+	189.135936	140.2
[M+Na]+	211.117878	146.0
[M-H]-	187.121384	140.7
[M+NH4]+	206.162483	159.8
[M+K]+	227.091818	140.8
[M+H-H2O]+	171.125920	138.5
[M+HCOO]-	233.126861	161.3
[M+CH3COO]-	247.142511	178.5
[M+Na-2H]-	209.103326	146.9
[M]+	188.12811142	141.0
[M]-	188.12920858	141.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.