CID 6482627

Chembl276290

Structural Information

Molecular Formula
C20H29ClN2O2S
SMILES
CCC1=C(C(=NN1)CC)CCCCCCOC2=C(C=C(C=C2)S(=O)C)Cl
InChI
InChI=1S/C20H29ClN2O2S/c1-4-18-16(19(5-2)23-22-18)10-8-6-7-9-13-25-20-12-11-15(26(3)24)14-17(20)21/h11-12,14H,4-10,13H2,1-3H3,(H,22,23)
InChIKey
RWEBGJPOBYBZPW-UHFFFAOYSA-N
Compound name
4-[6-(2-chloro-4-methylsulfinylphenoxy)hexyl]-3,5-diethyl-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

396.16382 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.17110 194.5
[M+Na]+ 419.15304 202.3
[M-H]- 395.15654 197.3
[M+NH4]+ 414.19764 206.4
[M+K]+ 435.12698 194.8
[M+H-H2O]+ 379.16108 186.7
[M+HCOO]- 441.16202 203.5
[M+CH3COO]- 455.17767 218.3
[M+Na-2H]- 417.13849 189.3
[M]+ 396.16327 203.0
[M]- 396.16437 203.0
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