CID 213909

27258-01-1

Structural Information

Molecular Formula

C₂₀H₂₂N₂O₂

SMILES

CCCCC1=C(N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)OC

InChI

InChI=1S/C20H22N2O2/c1-3-4-15-18-19(23)21(16-11-7-5-8-12-16)22(20(18)24-2)17-13-9-6-10-14-17/h5-14H,3-4,15H2,1-2H3

InChIKey

HZWCYMHYZRAXMH-UHFFFAOYSA-N

Compound name

4-butyl-5-methoxy-1,2-diphenylpyrazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 322.16812 Da
Monoisotopic Mass: 5.2
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]+	323.175396	177.3
[M+Na]+	345.157338	186.2
[M-H]-	321.160844	184.9
[M+NH4]+	340.201943	190.7
[M+K]+	361.131278	180.6
[M+H-H2O]+	305.165380	167.1
[M+HCOO]-	367.166321	199.6
[M+CH3COO]-	381.181971	208.9
[M+Na-2H]-	343.142786	178.7
[M]+	322.16757142	181.2
[M]-	322.16866858	181.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.