CID 41950

Brn 0898882

Structural Information

Molecular Formula
C19H21ClN2O3S
SMILES
CS(=O)(=O)C1=CC=C(C=C1)C(=O)CN2CCN(CC2)C3=CC(=CC=C3)Cl
InChI
InChI=1S/C19H21ClN2O3S/c1-26(24,25)18-7-5-15(6-8-18)19(23)14-21-9-11-22(12-10-21)17-4-2-3-16(20)13-17/h2-8,13H,9-12,14H2,1H3
InChIKey
QOAXRBDBTCODTE-UHFFFAOYSA-N
Compound name
2-[4-(3-chlorophenyl)piperazin-1-yl]-1-(4-methylsulfonylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.09613 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.10341 188.9
[M+Na]+ 415.08535 195.6
[M-H]- 391.08885 195.4
[M+NH4]+ 410.12995 198.4
[M+K]+ 431.05929 189.1
[M+H-H2O]+ 375.09339 179.8
[M+HCOO]- 437.09433 195.1
[M+CH3COO]- 451.10998 215.1
[M+Na-2H]- 413.07080 188.9
[M]+ 392.09558 190.4
[M]- 392.09668 190.4
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.