CID 2159

Amisulpride

Structural Information

Molecular Formula
C17H27N3O4S
SMILES
CCN1CCCC1CNC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC
InChI
InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)
InChIKey
NTJOBXMMWNYJFB-UHFFFAOYSA-N
Compound name
4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

1245
References

14912
Patents

369.17224 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.179516 187.3
[M+Na]+ 392.161458 192.6
[M-H]- 368.164964 192.0
[M+NH4]+ 387.206063 199.9
[M+K]+ 408.135398 188.8
[M+H-H2O]+ 352.169500 179.8
[M+HCOO]- 414.170441 202.2
[M+CH3COO]- 428.186091 218.9
[M+Na-2H]- 390.146906 184.7
[M]+ 369.17169142 189.7
[M]- 369.17278858 189.7
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

patents stripe