CID 138394768

Dtxsid10920508

Structural Information

Molecular Formula

C₁₈H₂₄N₂O₄

SMILES

CCC1=CC(=CC(=C1C2(C(=O)N3CCOCCN3C2=O)O)CC)C

InChI

InChI=1S/C18H24N2O4/c1-4-13-10-12(3)11-14(5-2)15(13)18(23)16(21)19-6-8-24-9-7-20(19)17(18)22/h10-11,23H,4-9H2,1-3H3

InChIKey

XTDSHACLOHQSIG-UHFFFAOYSA-N

Compound name

8-(2,6-diethyl-4-methylphenyl)-8-hydroxy-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepine-7,9-dione

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 332.1736 Da
Monoisotopic Mass: 1.8
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]+	333.180876	176.6
[M+Na]+	355.162818	183.6
[M-H]-	331.166324	182.2
[M+NH4]+	350.207423	190.1
[M+K]+	371.136758	183.9
[M+H-H2O]+	315.170860	168.8
[M+HCOO]-	377.171801	190.0
[M+CH3COO]-	391.187451	209.6
[M+Na-2H]-	353.148266	176.1
[M]+	332.17305142	174.5
[M]-	332.17414858	174.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.