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
4
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 185.4
[M+Na]+ 408.15636 189.9
[M-H]- 384.15986 188.6
[M+NH4]+ 403.20096 198.2
[M+K]+ 424.13030 181.1
[M+H-H2O]+ 368.16440 183.7
[M+HCOO]- 430.16534 199.2
[M+CH3COO]- 444.18099 209.1
[M+Na-2H]- 406.14181 187.7
[M]+ 385.16659 184.5
[M]- 385.16769 184.5
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.