CID 3049111

Brn 0579437

Structural Information

Molecular Formula
C20H27N3O4S
SMILES
CS(=O)(=O)NC1=CC=C(C=C1)OCC(CN2CCN(CC2)C3=CC=CC=C3)O
InChI
InChI=1S/C20H27N3O4S/c1-28(25,26)21-17-7-9-20(10-8-17)27-16-19(24)15-22-11-13-23(14-12-22)18-5-3-2-4-6-18/h2-10,19,21,24H,11-16H2,1H3
InChIKey
RNAGVRMBUPADKG-UHFFFAOYSA-N
Compound name
N-[4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]methanesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

405.17224 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.17952 193.5
[M+Na]+ 428.16146 196.2
[M-H]- 404.16496 197.7
[M+NH4]+ 423.20606 199.9
[M+K]+ 444.13540 191.1
[M+H-H2O]+ 388.16950 183.3
[M+HCOO]- 450.17044 203.4
[M+CH3COO]- 464.18609 219.0
[M+Na-2H]- 426.14691 195.0
[M]+ 405.17169 192.3
[M]- 405.17279 192.3
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