CID 10339779

Xrp44x

Structural Information

Molecular Formula
C21H21ClN4O
SMILES
CC1=NN(C(=C1)C(=O)N2CCN(CC2)C3=CC(=CC=C3)Cl)C4=CC=CC=C4
InChI
InChI=1S/C21H21ClN4O/c1-16-14-20(26(23-16)18-7-3-2-4-8-18)21(27)25-12-10-24(11-13-25)19-9-5-6-17(22)15-19/h2-9,14-15H,10-13H2,1H3
InChIKey
NPHPNBGYPKBDDB-UHFFFAOYSA-N
Compound name
[4-(3-chlorophenyl)piperazin-1-yl]-(5-methyl-2-phenylpyrazol-3-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

74
Patents

380.14038 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.14766 192.3
[M+Na]+ 403.12960 199.3
[M-H]- 379.13310 199.0
[M+NH4]+ 398.17420 200.2
[M+K]+ 419.10354 191.4
[M+H-H2O]+ 363.13764 179.2
[M+HCOO]- 425.13858 202.2
[M+CH3COO]- 439.15423 200.3
[M+Na-2H]- 401.11505 190.4
[M]+ 380.13983 190.5
[M]- 380.14093 190.5
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

patents stripe