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-(3-tert-butyl-1-phenylpyrazol-5-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]+ 292.121106 169.3
[M+Na]+ 314.103048 177.6
[M-H]- 290.106554 173.7
[M+NH4]+ 309.147653 184.8
[M+K]+ 330.076988 172.4
[M+H-H2O]+ 274.111090 161.3
[M+HCOO]- 336.112031 185.7
[M+CH3COO]- 350.127681 202.1
[M+Na-2H]- 312.088496 172.3
[M]+ 291.11328142 172.1
[M]- 291.11437858 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.