CID 100662

Flz3mn69lb

Structural Information

Molecular Formula

C₁₃H₁₅N₃O₂

SMILES

C1CN2C(=O)CN(CC(=O)N2C1)C3=CC=CC=C3

InChI

InChI=1S/C13H15N3O2/c17-12-9-14(11-5-2-1-3-6-11)10-13(18)16-8-4-7-15(12)16/h1-3,5-6H,4,7-10H2

InChIKey

BNKIKEFFXYCLDF-UHFFFAOYSA-N

Compound name

3-phenyl-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: 0
References: 0
Patents: 245.11642 Da
Monoisotopic Mass: 1.2
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]+	246.123696	154.6
[M+Na]+	268.105638	161.0
[M-H]-	244.109144	159.0
[M+NH4]+	263.150243	169.4
[M+K]+	284.079578	160.6
[M+H-H2O]+	228.113680	145.0
[M+HCOO]-	290.114621	170.5
[M+CH3COO]-	304.130271	165.1
[M+Na-2H]-	266.091086	156.7
[M]+	245.11587142	148.4
[M]-	245.11696858	148.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.