CID 85930

15900-11-5

Structural Information

Molecular Formula
C21H18N4O2
SMILES
CC1=C(C(=O)N(N1)C2=CC=CC=C2)C=C3C(=NN(C3=O)C4=CC=CC=C4)C
InChI
InChI=1S/C21H18N4O2/c1-14-18(20(26)24(22-14)16-9-5-3-6-10-16)13-19-15(2)23-25(21(19)27)17-11-7-4-8-12-17/h3-13,22H,1-2H3
InChIKey
DFSHSSAUZJFPSK-UHFFFAOYSA-N
Compound name
5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-2-phenylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

10
References

52
Patents

358.14297 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.15025 186.5
[M+Na]+ 381.13219 196.8
[M-H]- 357.13569 194.5
[M+NH4]+ 376.17679 196.6
[M+K]+ 397.10613 188.7
[M+H-H2O]+ 341.14023 175.7
[M+HCOO]- 403.14117 205.2
[M+CH3COO]- 417.15682 196.6
[M+Na-2H]- 379.11764 183.5
[M]+ 358.14242 186.2
[M]- 358.14352 186.2
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.