CID 95807

Bispyrazolone

Structural Information

Molecular Formula
C20H18N4O2
SMILES
CC1=NN(C(=O)C1C2C(=NN(C2=O)C3=CC=CC=C3)C)C4=CC=CC=C4
InChI
InChI=1S/C20H18N4O2/c1-13-17(19(25)23(21-13)15-9-5-3-6-10-15)18-14(2)22-24(20(18)26)16-11-7-4-8-12-16/h3-12,17-18H,1-2H3
InChIKey
FORCWSNQDMPPOC-UHFFFAOYSA-N
Compound name
5-methyl-4-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-2-phenyl-4H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

376
Patents

346.14297 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.15025 182.9
[M+Na]+ 369.13219 192.8
[M-H]- 345.13569 191.9
[M+NH4]+ 364.17679 194.1
[M+K]+ 385.10613 186.4
[M+H-H2O]+ 329.14023 171.8
[M+HCOO]- 391.14117 201.8
[M+CH3COO]- 405.15682 193.5
[M+Na-2H]- 367.11764 179.8
[M]+ 346.14242 183.4
[M]- 346.14352 183.4
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