CID 453960

6pr-pboa-5one

Structural Information

Molecular Formula

C₁₅H₁₄N₂O₂

SMILES

CCCN1C2=CC=CC=C2OC3=C(C1=O)C=CC=N3

InChI

InChI=1S/C15H14N2O2/c1-2-10-17-12-7-3-4-8-13(12)19-14-11(15(17)18)6-5-9-16-14/h3-9H,2,10H2,1H3

InChIKey

ONWPEGCDNKIBCN-UHFFFAOYSA-N

Compound name

6-propylpyrido[2,3-b][1,5]benzoxazepin-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 254.10553 Da
Monoisotopic Mass: 2.7
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]+	255.11281	154.6
[M+Na]+	277.09475	163.4
[M-H]-	253.09825	159.4
[M+NH4]+	272.13935	169.2
[M+K]+	293.06869	163.9
[M+H-H2O]+	237.10279	147.0
[M+HCOO]-	299.10373	172.1
[M+CH3COO]-	313.11938	166.4
[M+Na-2H]-	275.08020	162.9
[M]+	254.10498	154.5
[M]-	254.10608	154.5

Literature stripe

literature stripe

Patent stripe

patents stripe