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

1
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 207.1
[M+Na]+ 472.14322 213.3
[M-H]- 448.14672 215.5
[M+NH4]+ 467.18782 216.7
[M+K]+ 488.11716 208.0
[M+H-H2O]+ 432.15126 197.7
[M+HCOO]- 494.15220 217.2
[M+CH3COO]- 508.16785 231.6
[M+Na-2H]- 470.12867 204.9
[M]+ 449.15345 214.6
[M]- 449.15455 214.6
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