CID 109337

Einecs 229-558-5

Structural Information

Molecular Formula
C22H28ClN3O3S
SMILES
CC(CN(C)C)OCCS(=O)(=O)C1=CC=C(C=C1)N2CCC(=N2)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C22H28ClN3O3S/c1-17(16-25(2)3)29-14-15-30(27,28)21-10-8-20(9-11-21)26-13-12-22(24-26)18-4-6-19(23)7-5-18/h4-11,17H,12-16H2,1-3H3
InChIKey
WLROGNWKSOTRSC-UHFFFAOYSA-N
Compound name
2-[2-[4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylethoxy]-N,N-dimethylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.154 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.16128 205.6
[M+Na]+ 472.14322 217.5
[M+NH4]+ 467.18782 211.6
[M+K]+ 488.11716 210.6
[M-H]- 448.14672 209.6
[M+Na-2H]- 470.12867 212.7
[M]+ 449.15345 209.1
[M]- 449.15455 209.1
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