CID 72808

86126-25-2

Structural Information

Molecular Formula

C₁₄H₁₆ClN₃O₂

SMILES

C1CN2C(=O)CN(CC(=O)N2C1)CC3=CC=C(C=C3)Cl

InChI

InChI=1S/C14H16ClN3O2/c15-12-4-2-11(3-5-12)8-16-9-13(19)17-6-1-7-18(17)14(20)10-16/h2-5H,1,6-10H2

InChIKey

XWFGGHIYFIBTHQ-UHFFFAOYSA-N

Compound name

3-[(4-chlorophenyl)methyl]-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: 293.0931 Da
Monoisotopic Mass: 1.5
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]+	294.100376	165.4
[M+Na]+	316.082318	173.7
[M-H]-	292.085824	169.6
[M+NH4]+	311.126923	179.6
[M+K]+	332.056258	171.8
[M+H-H2O]+	276.090360	155.4
[M+HCOO]-	338.091301	176.6
[M+CH3COO]-	352.106951	175.5
[M+Na-2H]-	314.067766	166.0
[M]+	293.09255142	161.6
[M]-	293.09364858	161.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.