CID 71313372

Amisulpride n-oxide

Structural Information

Molecular Formula
C17H27N3O5S
SMILES
CC[N+]1(CCCC1CNC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC)[O-]
InChI
InChI=1S/C17H27N3O5S/c1-4-20(22)8-6-7-12(20)11-19-17(21)13-9-16(26(23,24)5-2)14(18)10-15(13)25-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)
InChIKey
LLIKIPAUZJTRGB-UHFFFAOYSA-N
Compound name
4-amino-N-[(1-ethyl-1-oxidopyrrolidin-1-ium-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

385.16714 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.17442 185.6
[M+Na]+ 408.15636 193.2
[M+NH4]+ 403.20096 191.4
[M+K]+ 424.13030 190.1
[M-H]- 384.15986 186.9
[M+Na-2H]- 406.14181 189.1
[M]+ 385.16659 187.1
[M]- 385.16769 187.1
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

No patent data available for this compound.