CID 3049119

Brn 0590870

Structural Information

Molecular Formula
C20H26ClN3O4S
SMILES
CS(=O)(=O)NC1=CC=C(C=C1)OCC(CN2CCN(CC2)C3=CC=C(C=C3)Cl)O
InChI
InChI=1S/C20H26ClN3O4S/c1-29(26,27)22-17-4-8-20(9-5-17)28-15-19(25)14-23-10-12-24(13-11-23)18-6-2-16(21)3-7-18/h2-9,19,22,25H,10-15H2,1H3
InChIKey
VDICSHQGASSQTF-UHFFFAOYSA-N
Compound name
N-[4-[3-[4-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]methanesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

439.13327 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.14055 198.6
[M+Na]+ 462.12249 202.8
[M-H]- 438.12599 203.3
[M+NH4]+ 457.16709 205.0
[M+K]+ 478.09643 196.6
[M+H-H2O]+ 422.13053 189.3
[M+HCOO]- 484.13147 204.0
[M+CH3COO]- 498.14712 223.8
[M+Na-2H]- 460.10794 199.2
[M]+ 439.13272 200.1
[M]- 439.13382 200.1
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

patents stripe