CID 90267

23786-20-1

Structural Information

Molecular Formula
C21H25ClN4O3S
SMILES
C1CN(N=C1C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)S(=O)(=O)N4CCN(CC4)CCO
InChI
InChI=1S/C21H25ClN4O3S/c22-18-3-1-17(2-4-18)21-9-10-26(23-21)19-5-7-20(8-6-19)30(28,29)25-13-11-24(12-14-25)15-16-27/h1-8,27H,9-16H2
InChIKey
WXKJQQTYGXGVQD-UHFFFAOYSA-N
Compound name
2-[4-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylpiperazin-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

448.13358 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.14086 205.1
[M+Na]+ 471.12280 211.6
[M-H]- 447.12630 210.9
[M+NH4]+ 466.16740 210.6
[M+K]+ 487.09674 203.9
[M+H-H2O]+ 431.13084 194.4
[M+HCOO]- 493.13178 208.0
[M+CH3COO]- 507.14743 211.6
[M+Na-2H]- 469.10825 202.4
[M]+ 448.13303 204.9
[M]- 448.13413 204.9
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