CID 29404

(2-carboxyethyl)trimethylammonium iodide ethyl ester

Structural Information

Molecular Formula
C8H18NO2
SMILES
CCOC(=O)CC[N+](C)(C)C
InChI
InChI=1S/C8H18NO2/c1-5-11-8(10)6-7-9(2,3)4/h5-7H2,1-4H3/q+1
InChIKey
GFOTVLJTGNVXNS-UHFFFAOYSA-N
Compound name
(3-ethoxy-3-oxopropyl)-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

160.13376 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.14104 133.5
[M+Na]+ 183.12298 140.1
[M-H]- 159.12648 135.6
[M+NH4]+ 178.16758 155.1
[M+K]+ 199.09692 135.8
[M+H-H2O]+ 143.13102 131.8
[M+HCOO]- 205.13196 157.0
[M+CH3COO]- 219.14761 177.4
[M+Na-2H]- 181.10843 142.3
[M]+ 160.13321 135.9
[M]- 160.13431 135.9
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