CID 3041875

1-((4-((4-phenyl-1-piperazinyl)acetyl)phenyl)sulfonyl)pyrrolidine maleate hydrate

Structural Information

Molecular Formula
C22H27N3O3S
SMILES
C1CCN(C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)CN3CCN(CC3)C4=CC=CC=C4
InChI
InChI=1S/C22H27N3O3S/c26-22(18-23-14-16-24(17-15-23)20-6-2-1-3-7-20)19-8-10-21(11-9-19)29(27,28)25-12-4-5-13-25/h1-3,6-11H,4-5,12-18H2
InChIKey
PVHGVTNPRUDGCU-UHFFFAOYSA-N
Compound name
2-(4-phenylpiperazin-1-yl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.1773 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.18458 198.7
[M+Na]+ 436.16652 201.9
[M-H]- 412.17002 206.0
[M+NH4]+ 431.21112 205.9
[M+K]+ 452.14046 196.3
[M+H-H2O]+ 396.17456 188.0
[M+HCOO]- 458.17550 206.6
[M+CH3COO]- 472.19115 205.3
[M+Na-2H]- 434.15197 195.8
[M]+ 413.17675 194.7
[M]- 413.17785 194.7
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

No patent data available for this compound.