CID 3078899

Brn 3622811

Structural Information

Molecular Formula
C16H20ClN3O2
SMILES
CCC1=NN(C(C1)(C)CC)C(=O)NC(=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C16H20ClN3O2/c1-4-13-10-16(3,5-2)20(19-13)15(22)18-14(21)11-6-8-12(17)9-7-11/h6-9H,4-5,10H2,1-3H3,(H,18,21,22)
InChIKey
UCCQIFJEEGFSCK-UHFFFAOYSA-N
Compound name
N-(4-chlorobenzoyl)-3,5-diethyl-5-methyl-4H-pyrazole-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.1244 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.13168 174.0
[M+Na]+ 344.11362 182.2
[M-H]- 320.11712 178.4
[M+NH4]+ 339.15822 190.3
[M+K]+ 360.08756 177.4
[M+H-H2O]+ 304.12166 166.6
[M+HCOO]- 366.12260 189.8
[M+CH3COO]- 380.13825 207.3
[M+Na-2H]- 342.09907 174.4
[M]+ 321.12385 177.0
[M]- 321.12495 177.0
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.