CID 2369639

N-(3-tert-butyl-1-phenyl-1h-pyrazol-5-yl)-2-chloroacetamide

Structural Information

Molecular Formula
C15H18ClN3O
SMILES
CC(C)(C)C1=NN(C(=C1)NC(=O)CCl)C2=CC=CC=C2
InChI
InChI=1S/C15H18ClN3O/c1-15(2,3)12-9-13(17-14(20)10-16)19(18-12)11-7-5-4-6-8-11/h4-9H,10H2,1-3H3,(H,17,20)
InChIKey
LJYKWBIMPOHGAE-UHFFFAOYSA-N
Compound name
N-(5-tert-butyl-2-phenylpyrazol-3-yl)-2-chloroacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

291.11383 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.12111 169.3
[M+Na]+ 314.10305 177.6
[M-H]- 290.10655 173.7
[M+NH4]+ 309.14765 184.8
[M+K]+ 330.07699 172.4
[M+H-H2O]+ 274.11109 161.3
[M+HCOO]- 336.11203 185.7
[M+CH3COO]- 350.12768 202.1
[M+Na-2H]- 312.08850 172.3
[M]+ 291.11328 172.1
[M]- 291.11438 172.1
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

No patent data available for this compound.