CID 107578

4702-90-3

Structural Information

Molecular Formula
C21H18N4O2
SMILES
CC1=NN(C(=O)C1C=C2C(=NN(C2=O)C3=CC=CC=C3)C)C4=CC=CC=C4
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/h3-13,18H,1-2H3
InChIKey
QPAPQRFSPBUJAU-UHFFFAOYSA-N
Compound name
5-methyl-4-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-2-phenylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1122
Patents

358.14297 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.15025 186.9
[M+Na]+ 381.13219 196.8
[M-H]- 357.13569 195.9
[M+NH4]+ 376.17679 197.6
[M+K]+ 397.10613 189.6
[M+H-H2O]+ 341.14023 175.7
[M+HCOO]- 403.14117 205.7
[M+CH3COO]- 417.15682 197.2
[M+Na-2H]- 379.11764 183.3
[M]+ 358.14242 187.0
[M]- 358.14352 187.0
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

patents stripe