CID 11563984

Pyraclonil

Structural Information

Molecular Formula
C15H15ClN6
SMILES
CN(CC#C)C1=C(C=NN1C2=NN3CCCCC3=C2Cl)C#N
InChI
InChI=1S/C15H15ClN6/c1-3-7-20(2)15-11(9-17)10-18-22(15)14-13(16)12-6-4-5-8-21(12)19-14/h1,10H,4-8H2,2H3
InChIKey
IHHMUBRVTJMLQO-UHFFFAOYSA-N
Compound name
1-(3-chloro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)-5-[methyl(prop-2-ynyl)amino]pyrazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15233
Patents

314.10468 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.11196 186.9
[M+Na]+ 337.09390 196.2
[M+NH4]+ 332.13850 187.0
[M+K]+ 353.06784 187.3
[M-H]- 313.09740 176.7
[M+Na-2H]- 335.07935 185.4
[M]+ 314.10413 184.3
[M]- 314.10523 184.3
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

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