CID 6482615

Chembl351883

Structural Information

Molecular Formula
C22H31ClN2O3
SMILES
CCC1=C(C(=NN1C(=O)C)CC)CCCCCCOC2=C(C=C(C=C2)OC)Cl
InChI
InChI=1S/C22H31ClN2O3/c1-5-20-18(21(6-2)25(24-20)16(3)26)11-9-7-8-10-14-28-22-13-12-17(27-4)15-19(22)23/h12-13,15H,5-11,14H2,1-4H3
InChIKey
OYBBRJSQQBRJIJ-UHFFFAOYSA-N
Compound name
1-[4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethylpyrazol-1-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

406.20233 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.20961 200.5
[M+Na]+ 429.19155 208.5
[M-H]- 405.19505 204.4
[M+NH4]+ 424.23615 212.1
[M+K]+ 445.16549 202.6
[M+H-H2O]+ 389.19959 191.5
[M+HCOO]- 451.20053 215.4
[M+CH3COO]- 465.21618 225.7
[M+Na-2H]- 427.17700 196.6
[M]+ 406.20178 211.0
[M]- 406.20288 211.0
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

No patent data available for this compound.