CID 54697483

(4-ethoxy-2-hydroxy-4-oxobut-2-enyl)trimethylammonium chloride

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
[(Z)-4-ethoxy-2-hydroxy-4-oxobut-2-enyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

188.12866 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.13594 140.2
[M+Na]+ 211.11788 146.0
[M-H]- 187.12138 140.7
[M+NH4]+ 206.16248 159.8
[M+K]+ 227.09182 140.8
[M+H-H2O]+ 171.12592 138.5
[M+HCOO]- 233.12686 161.3
[M+CH3COO]- 247.14251 178.5
[M+Na-2H]- 209.10333 146.9
[M]+ 188.12811 141.0
[M]- 188.12921 141.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.