CID 3038285

Brn 0709153

Structural Information

Molecular Formula
C21H22N4O
SMILES
CN1CCN(CC1)/C=C\2/C(=NN(C2=O)C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C21H22N4O/c1-23-12-14-24(15-13-23)16-19-20(17-8-4-2-5-9-17)22-25(21(19)26)18-10-6-3-7-11-18/h2-11,16H,12-15H2,1H3/b19-16-
InChIKey
ATNGADDISFCROL-MNDPQUGUSA-N
Compound name
(4Z)-4-[(4-methylpiperazin-1-yl)methylidene]-2,5-diphenylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.17935 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.18663 186.9
[M+Na]+ 369.16857 193.0
[M-H]- 345.17207 193.5
[M+NH4]+ 364.21317 195.4
[M+K]+ 385.14251 185.4
[M+H-H2O]+ 329.17661 173.9
[M+HCOO]- 391.17755 201.4
[M+CH3COO]- 405.19320 195.0
[M+Na-2H]- 367.15402 185.5
[M]+ 346.17880 181.4
[M]- 346.17990 181.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.