CID 3038062

Brn 0617809

Structural Information

Molecular Formula

C₁₅H₁₇N₃O₂

SMILES

CC\1=NN(C(=O)/C1=C\N2CCOCC2)C3=CC=CC=C3

InChI

InChI=1S/C15H17N3O2/c1-12-14(11-17-7-9-20-10-8-17)15(19)18(16-12)13-5-3-2-4-6-13/h2-6,11H,7-10H2,1H3/b14-11-

InChIKey

ZITDFRFPRRUJBQ-KAMYIIQDSA-N

Compound name

(4Z)-5-methyl-4-(morpholin-4-ylmethylidene)-2-phenylpyrazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 271.13208 Da
Monoisotopic Mass: 1.3
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]+	272.139356	164.2
[M+Na]+	294.121298	170.9
[M-H]-	270.124804	170.0
[M+NH4]+	289.165903	176.3
[M+K]+	310.095238	167.3
[M+H-H2O]+	254.129340	153.9
[M+HCOO]-	316.130281	180.4
[M+CH3COO]-	330.145931	174.6
[M+Na-2H]-	292.106746	165.3
[M]+	271.13153142	160.6
[M]-	271.13262858	160.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.