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

57
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

literature stripe

Patent stripe

patents stripe