CID 453926

23474-61-5

Structural Information

Molecular Formula

C₁₅H₁₄N₂O₂

SMILES

CCN1C2=CC=CC=C2OC3=C(C1=O)C=C(C=C3)N

InChI

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

InChIKey

PQQVQZLUXCWJBA-UHFFFAOYSA-N

Compound name

8-amino-5-ethylbenzo[b][1,4]benzoxazepin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 6
Patents: 254.10553 Da
Monoisotopic Mass: 2.2
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]+	255.11281	155.3
[M+Na]+	277.09475	164.1
[M-H]-	253.09825	161.5
[M+NH4]+	272.13935	171.1
[M+K]+	293.06869	165.1
[M+H-H2O]+	237.10279	149.0
[M+HCOO]-	299.10373	174.5
[M+CH3COO]-	313.11938	167.5
[M+Na-2H]-	275.08020	162.5
[M]+	254.10498	153.7
[M]-	254.10608	153.7

Literature stripe

literature stripe

Patent stripe

patents stripe