CID 2232587

221619-35-8

Structural Information

Molecular Formula
C20H14N4O3
SMILES
C1=CC=C(C=C1)C2=NN(C=C2C=C3C(=O)NC(=O)NC3=O)C4=CC=CC=C4
InChI
InChI=1S/C20H14N4O3/c25-18-16(19(26)22-20(27)21-18)11-14-12-24(15-9-5-2-6-10-15)23-17(14)13-7-3-1-4-8-13/h1-12H,(H2,21,22,25,26,27)
InChIKey
WOGISSLYRYBUMU-UHFFFAOYSA-N
Compound name
5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

4
Patents

358.1066 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.11388 186.5
[M+Na]+ 381.09582 194.2
[M-H]- 357.09932 191.8
[M+NH4]+ 376.14042 193.1
[M+K]+ 397.06976 185.3
[M+H-H2O]+ 341.10386 174.7
[M+HCOO]- 403.10480 200.5
[M+CH3COO]- 417.12045 194.4
[M+Na-2H]- 379.08127 185.5
[M]+ 358.10605 180.5
[M]- 358.10715 180.5
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