CID 72809

86126-27-4

Structural Information

Molecular Formula

C₁₄H₁₇N₃O₂

SMILES

CC1=CC=C(C=C1)N2CC(=O)N3CCCN3C(=O)C2

InChI

InChI=1S/C14H17N3O2/c1-11-3-5-12(6-4-11)15-9-13(18)16-7-2-8-17(16)14(19)10-15/h3-6H,2,7-10H2,1H3

InChIKey

UYJFZMNKAVOSNS-UHFFFAOYSA-N

Compound name

3-(4-methylphenyl)-4,7,8,9-tetrahydro-2H-pyrazolo[1,2-a][1,2,5]triazepine-1,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 259.13208 Da
Monoisotopic Mass: 1.6
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]+	260.139356	159.0
[M+Na]+	282.121298	165.9
[M-H]-	258.124804	163.7
[M+NH4]+	277.165903	173.6
[M+K]+	298.095238	165.4
[M+H-H2O]+	242.129340	149.6
[M+HCOO]-	304.130281	174.6
[M+CH3COO]-	318.145931	169.5
[M+Na-2H]-	280.106746	160.0
[M]+	259.13153142	153.6
[M]-	259.13262858	153.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.