CID 29658

(2-carboxyethyl)trimethylammonium iodide n-butyl ester

Structural Information

Molecular Formula
C10H22NO2
SMILES
CCCCOC(=O)CC[N+](C)(C)C
InChI
InChI=1S/C10H22NO2/c1-5-6-9-13-10(12)7-8-11(2,3)4/h5-9H2,1-4H3/q+1
InChIKey
XWVDAMVRZNBKIW-UHFFFAOYSA-N
Compound name
(3-butoxy-3-oxopropyl)-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

188.16505 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.17233 143.1
[M+Na]+ 211.15427 148.9
[M-H]- 187.15777 144.8
[M+NH4]+ 206.19887 163.6
[M+K]+ 227.12821 144.1
[M+H-H2O]+ 171.16231 141.1
[M+HCOO]- 233.16325 166.0
[M+CH3COO]- 247.17890 183.5
[M+Na-2H]- 209.13972 150.9
[M]+ 188.16450 146.3
[M]- 188.16560 146.3
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

patents stripe