CID 545078

4-(piperonylideneamino)antipyrine

Structural Information

Molecular Formula
C19H17N3O3
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N=CC3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C19H17N3O3/c1-13-18(19(23)22(21(13)2)15-6-4-3-5-7-15)20-11-14-8-9-16-17(10-14)25-12-24-16/h3-11H,12H2,1-2H3
InChIKey
DHYACILHZHDUBX-UHFFFAOYSA-N
Compound name
4-(1,3-benzodioxol-5-ylmethylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

335.12698 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.13426 178.4
[M+Na]+ 358.11620 189.0
[M-H]- 334.11970 190.4
[M+NH4]+ 353.16080 191.9
[M+K]+ 374.09014 186.2
[M+H-H2O]+ 318.12424 169.9
[M+HCOO]- 380.12518 201.1
[M+CH3COO]- 394.14083 191.1
[M+Na-2H]- 356.10165 180.4
[M]+ 335.12643 183.7
[M]- 335.12753 183.7
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

No patent data available for this compound.