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]+ 348.14733 183.6
[M+Na]+ 370.12927 192.3
[M-H]- 346.13277 188.5
[M+NH4]+ 365.17387 197.2
[M+K]+ 386.10321 187.1
[M+H-H2O]+ 330.13731 176.0
[M+HCOO]- 392.13825 198.4
[M+CH3COO]- 406.15390 215.6
[M+Na-2H]- 368.11472 182.9
[M]+ 347.13950 188.5
[M]- 347.14060 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.