CID 71914

Dotefonium bromide

Structural Information

Molecular Formula

C₂₀H₂₇N₂O₂S

SMILES

CN(CC[N+]1(CCCC1)C)C(=O)C(C2=CC=CC=C2)(C3=CC=CS3)O

InChI

InChI=1S/C20H27N2O2S/c1-21(12-15-22(2)13-6-7-14-22)19(23)20(24,18-11-8-16-25-18)17-9-4-3-5-10-17/h3-5,8-11,16,24H,6-7,12-15H2,1-2H3/q+1

InChIKey

JTZHVSMDSHENLZ-UHFFFAOYSA-N

Compound name

2-hydroxy-N-methyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-2-phenyl-2-thiophen-2-ylacetamide

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 30
Patents: 359.17932 Da
Monoisotopic Mass: 2.5
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]+	360.186596	186.9
[M+Na]+	382.168538	190.2
[M-H]-	358.172044	195.1
[M+NH4]+	377.213143	203.2
[M+K]+	398.142478	181.5
[M+H-H2O]+	342.176580	182.4
[M+HCOO]-	404.177521	200.9
[M+CH3COO]-	418.193171	204.6
[M+Na-2H]-	380.153986	188.1
[M]+	359.17877142	185.5
[M]-	359.17986858	185.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe