CID 453910

7pr-dpoa-5one

Structural Information

Molecular Formula

C₁₄H₁₃N₃O₂

SMILES

CCCN1C2=C(N=CC=C2)OC3=C(C1=O)C=CC=N3

InChI

InChI=1S/C14H13N3O2/c1-2-9-17-11-6-4-8-16-13(11)19-12-10(14(17)18)5-3-7-15-12/h3-8H,2,9H2,1H3

InChIKey

LXJULTKPRNREKW-UHFFFAOYSA-N

Compound name

9-propyl-2-oxa-4,9,15-triazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 255.10077 Da
Monoisotopic Mass: 2.0
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]+	256.108046	155.4
[M+Na]+	278.089988	164.8
[M-H]-	254.093494	159.0
[M+NH4]+	273.134593	168.6
[M+K]+	294.063928	165.2
[M+H-H2O]+	238.098030	146.5
[M+HCOO]-	300.098971	171.9
[M+CH3COO]-	314.114621	166.8
[M+Na-2H]-	276.075436	164.1
[M]+	255.10022142	155.4
[M]-	255.10131858	155.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.