CID 59678617

Schembl11938558

Structural Information

Molecular Formula
C18H22ClN3O2
SMILES
CC(=O)C1=NN(C(=C1Cl)C(=O)NCC2=CC=C(C=C2)C(C)(C)C)C
InChI
InChI=1S/C18H22ClN3O2/c1-11(23)15-14(19)16(22(5)21-15)17(24)20-10-12-6-8-13(9-7-12)18(2,3)4/h6-9H,10H2,1-5H3,(H,20,24)
InChIKey
HJQKDEHHKWKFPC-UHFFFAOYSA-N
Compound name
3-acetyl-N-[(4-tert-butylphenyl)methyl]-4-chloro-1-methylpyrazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

14
Patents

347.14005 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.147326 183.6
[M+Na]+ 370.129268 192.3
[M-H]- 346.132774 188.5
[M+NH4]+ 365.173873 197.2
[M+K]+ 386.103208 187.1
[M+H-H2O]+ 330.137310 176.0
[M+HCOO]- 392.138251 198.4
[M+CH3COO]- 406.153901 215.6
[M+Na-2H]- 368.114716 182.9
[M]+ 347.13950142 188.5
[M]- 347.14059858 188.5
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