CID 4136

N-methylcarbamylcholine

Structural Information

Molecular Formula

C₇H₁₇N₂O₂

SMILES

CNC(=O)OCC[N+](C)(C)C

InChI

InChI=1S/C7H16N2O2/c1-8-7(10)11-6-5-9(2,3)4/h5-6H2,1-4H3/p+1

InChIKey

YAUZNKLMKRQDAM-UHFFFAOYSA-O

Compound name

trimethyl-[2-(methylcarbamoyloxy)ethyl]azanium

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 41
References: 175
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]+	162.136276	132.4
[M+Na]+	184.118218	138.6
[M-H]-	160.121724	134.6
[M+NH4]+	179.162823	153.6
[M+K]+	200.092158	134.4
[M+H-H2O]+	144.126260	130.4
[M+HCOO]-	206.127201	157.2
[M+CH3COO]-	220.142851	178.3
[M+Na-2H]-	182.103666	142.0
[M]+	161.12845142	133.4
[M]-	161.12954858	133.4

Literature stripe

literature stripe

Patent stripe

patents stripe