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
1
Annotation Hits

0
References

32
Patents

359.17932 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.18660 186.9
[M+Na]+ 382.16854 190.2
[M-H]- 358.17204 195.1
[M+NH4]+ 377.21314 203.2
[M+K]+ 398.14248 181.5
[M+H-H2O]+ 342.17658 182.4
[M+HCOO]- 404.17752 200.9
[M+CH3COO]- 418.19317 204.6
[M+Na-2H]- 380.15399 188.1
[M]+ 359.17877 185.5
[M]- 359.17987 185.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe