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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	336.134256	178.4
[M+Na]+	358.116198	189.0
[M-H]-	334.119704	190.4
[M+NH4]+	353.160803	191.9
[M+K]+	374.090138	186.2
[M+H-H2O]+	318.124240	169.9
[M+HCOO]-	380.125181	201.1
[M+CH3COO]-	394.140831	191.1
[M+Na-2H]-	356.101646	180.4
[M]+	335.12643142	183.7
[M]-	335.12752858	183.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.