CID 25781

Monoethylcholine iodide

Structural Information

Molecular Formula
C6H16NO
SMILES
CC[N+](C)(C)CCO
InChI
InChI=1S/C6H16NO/c1-4-7(2,3)5-6-8/h8H,4-6H2,1-3H3/q+1
InChIKey
VKHSBLZDXXEWNM-UHFFFAOYSA-N
Compound name
ethyl-(2-hydroxyethyl)-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

11
References

395
Patents

118.12319 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 119.130466 122.7
[M+Na]+ 141.112408 129.6
[M-H]- 117.115914 123.6
[M+NH4]+ 136.157013 145.4
[M+K]+ 157.086348 124.6
[M+H-H2O]+ 101.120450 121.7
[M+HCOO]- 163.121391 145.9
[M+CH3COO]- 177.137041 167.6
[M+Na-2H]- 139.097856 133.2
[M]+ 118.12264142 122.5
[M]- 118.12373858 122.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe