CID 6482626

Chembl162851

Structural Information

Molecular Formula
C20H29ClN2OS
SMILES
CCC1=C(C(=NN1)CC)CCCCCCOC2=C(C=C(C=C2)SC)Cl
InChI
InChI=1S/C20H29ClN2OS/c1-4-18-16(19(5-2)23-22-18)10-8-6-7-9-13-24-20-12-11-15(25-3)14-17(20)21/h11-12,14H,4-10,13H2,1-3H3,(H,22,23)
InChIKey
ZHRGRJTZYLJYFR-UHFFFAOYSA-N
Compound name
4-[6-(2-chloro-4-methylsulfanylphenoxy)hexyl]-3,5-diethyl-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

380.1689 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.17618 191.7
[M+Na]+ 403.15812 199.9
[M-H]- 379.16162 194.3
[M+NH4]+ 398.20272 204.5
[M+K]+ 419.13206 191.8
[M+H-H2O]+ 363.16616 183.8
[M+HCOO]- 425.16710 201.3
[M+CH3COO]- 439.18275 216.2
[M+Na-2H]- 401.14357 187.3
[M]+ 380.16835 199.9
[M]- 380.16945 199.9
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