CID 3046912

62831-98-5

Structural Information

Molecular Formula
C21H24ClN3O
SMILES
CCN(CC)CCOC1=NN(C=C1C2=CC=CC=C2)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C21H24ClN3O/c1-3-24(4-2)14-15-26-21-20(17-8-6-5-7-9-17)16-25(23-21)19-12-10-18(22)11-13-19/h5-13,16H,3-4,14-15H2,1-2H3
InChIKey
ISXGYKDSLDMJTH-UHFFFAOYSA-N
Compound name
2-[1-(4-chlorophenyl)-4-phenylpyrazol-3-yl]oxy-N,N-diethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.1608 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.16808 190.2
[M+Na]+ 392.15002 197.5
[M-H]- 368.15352 198.2
[M+NH4]+ 387.19462 202.5
[M+K]+ 408.12396 191.3
[M+H-H2O]+ 352.15806 179.2
[M+HCOO]- 414.15900 208.5
[M+CH3COO]- 428.17465 221.0
[M+Na-2H]- 390.13547 191.1
[M]+ 369.16025 196.1
[M]- 369.16135 196.1
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

No patent data available for this compound.