CID 446346

1-[[(1e)-2-(4-chlorophenyl)ethenyl]sulfonyl]-4-[[1-(4-pyridinyl)-4-piperidinyl]methyl]piperazine

Structural Information

Molecular Formula
C23H29ClN4O2S
SMILES
C1CN(CCC1CN2CCN(CC2)S(=O)(=O)/C=C/C3=CC=C(C=C3)Cl)C4=CC=NC=C4
InChI
InChI=1S/C23H29ClN4O2S/c24-22-3-1-20(2-4-22)9-18-31(29,30)28-16-14-26(15-17-28)19-21-7-12-27(13-8-21)23-5-10-25-11-6-23/h1-6,9-11,18,21H,7-8,12-17,19H2/b18-9+
InChIKey
ZOSSOFIFNGGDKG-GIJQJNRQSA-N
Compound name
1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-4-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

460.16998 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.17726 210.2
[M+Na]+ 483.15920 213.9
[M-H]- 459.16270 215.0
[M+NH4]+ 478.20380 213.3
[M+K]+ 499.13314 205.2
[M+H-H2O]+ 443.16724 197.4
[M+HCOO]- 505.16818 210.1
[M+CH3COO]- 519.18383 214.8
[M+Na-2H]- 481.14465 208.4
[M]+ 460.16943 205.9
[M]- 460.17053 205.9
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