CID 3079090

Brn 4547003

Structural Information

Molecular Formula

C₂₀H₂₀N₂O₂

SMILES

CC1=CC2=C(C=C1C)OCCC3=C2NN=C3C4=CC=C(C=C4)OC

InChI

InChI=1S/C20H20N2O2/c1-12-10-17-18(11-13(12)2)24-9-8-16-19(21-22-20(16)17)14-4-6-15(23-3)7-5-14/h4-7,10-11H,8-9H2,1-3H3,(H,21,22)

InChIKey

IGTUJRBXLYZCRQ-UHFFFAOYSA-N

Compound name

3-(4-methoxyphenyl)-8,9-dimethyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 320.15247 Da
Monoisotopic Mass: 4.2
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]+	321.159746	177.3
[M+Na]+	343.141688	186.3
[M-H]-	319.145194	184.5
[M+NH4]+	338.186293	190.6
[M+K]+	359.115628	184.8
[M+H-H2O]+	303.149730	169.6
[M+HCOO]-	365.150671	193.5
[M+CH3COO]-	379.166321	187.9
[M+Na-2H]-	341.127136	180.1
[M]+	320.15192142	176.8
[M]-	320.15301858	176.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.