CID 134819955

Lqfm030

Structural Information

Molecular Formula
C16H19ClN4O
SMILES
CC(=O)N1CCN(CC1)CC2=CN(N=C2)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C16H19ClN4O/c1-13(22)20-8-6-19(7-9-20)11-14-10-18-21(12-14)16-4-2-15(17)3-5-16/h2-5,10,12H,6-9,11H2,1H3
InChIKey
QHKXDHJQHJXHGV-UHFFFAOYSA-N
Compound name
1-[4-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]piperazin-1-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

318.12473 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.13201 175.4
[M+Na]+ 341.11395 182.6
[M-H]- 317.11745 179.1
[M+NH4]+ 336.15855 186.4
[M+K]+ 357.08789 176.5
[M+H-H2O]+ 301.12199 164.0
[M+HCOO]- 363.12293 186.0
[M+CH3COO]- 377.13858 184.5
[M+Na-2H]- 339.09940 174.8
[M]+ 318.12418 174.1
[M]- 318.12528 174.1
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.