CID 83239

Diethylcholine iodide

Structural Information

Molecular Formula
C7H18NO
SMILES
CC[N+](C)(CC)CCO
InChI
InChI=1S/C7H18NO/c1-4-8(3,5-2)6-7-9/h9H,4-7H2,1-3H3/q+1
InChIKey
BKMLGCPWXVBXHY-UHFFFAOYSA-N
Compound name
diethyl-(2-hydroxyethyl)-methylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

174
Patents

132.13884 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.146116 127.5
[M+Na]+ 155.128058 134.0
[M-H]- 131.131564 128.2
[M+NH4]+ 150.172663 149.6
[M+K]+ 171.101998 128.7
[M+H-H2O]+ 115.136100 126.3
[M+HCOO]- 177.137041 150.4
[M+CH3COO]- 191.152691 170.7
[M+Na-2H]- 153.113506 137.5
[M]+ 132.13829142 127.6
[M]- 132.13938858 127.6
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