CID 2370

Bethanechol

Structural Information

Molecular Formula

C₇H₁₇N₂O₂

SMILES

CC(C[N+](C)(C)C)OC(=O)N

InChI

InChI=1S/C7H16N2O2/c1-6(11-7(8)10)5-9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1

InChIKey

NZUPCNDJBJXXRF-UHFFFAOYSA-O

Compound name

2-carbamoyloxypropyl(trimethyl)azanium

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 1130
References: 10181
Patents: 161.129 Da
Monoisotopic Mass: 0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	162.13628	133.3
[M+Na]+	184.11822	142.9
[M+NH4]+	179.16282	141.3
[M+K]+	200.09216	140.6
[M-H]-	160.12172	134.4
[M+Na-2H]-	182.10367	137.2
[M]+	161.12845	135.0
[M]-	161.12955	135.0

Literature stripe

literature stripe

Patent stripe

patents stripe