CID 2529387

N-[3-(4-butylphenyl)-1-phenyl-1h-pyrazol-5-yl]-2-chloroacetamide

Structural Information

Molecular Formula
C21H22ClN3O
SMILES
CCCCC1=CC=C(C=C1)C2=NN(C(=C2)NC(=O)CCl)C3=CC=CC=C3
InChI
InChI=1S/C21H22ClN3O/c1-2-3-7-16-10-12-17(13-11-16)19-14-20(23-21(26)15-22)25(24-19)18-8-5-4-6-9-18/h4-6,8-14H,2-3,7,15H2,1H3,(H,23,26)
InChIKey
VEZWLYCLSCMUJV-UHFFFAOYSA-N
Compound name
N-[5-(4-butylphenyl)-2-phenylpyrazol-3-yl]-2-chloroacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.14514 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.15242 189.6
[M+Na]+ 390.13436 196.8
[M-H]- 366.13786 196.4
[M+NH4]+ 385.17896 201.3
[M+K]+ 406.10830 189.2
[M+H-H2O]+ 350.14240 179.1
[M+HCOO]- 412.14334 206.7
[M+CH3COO]- 426.15899 217.2
[M+Na-2H]- 388.11981 190.1
[M]+ 367.14459 192.9
[M]- 367.14569 192.9
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.