CID 453924

2nh2ch2-10me-dboa-11one

Structural Information

Molecular Formula

C₁₅H₁₄N₂O₂

SMILES

CN1C2=CC=CC=C2OC3=C(C1=O)C=C(C=C3)CN

InChI

InChI=1S/C15H14N2O2/c1-17-12-4-2-3-5-14(12)19-13-7-6-10(9-16)8-11(13)15(17)18/h2-8H,9,16H2,1H3

InChIKey

HBFCKIASRQZNBZ-UHFFFAOYSA-N

Compound name

8-(aminomethyl)-5-methylbenzo[b][1,4]benzoxazepin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 254.10553 Da
Monoisotopic Mass: 1.4
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]+	255.112806	155.3
[M+Na]+	277.094748	164.1
[M-H]-	253.098254	161.5
[M+NH4]+	272.139353	171.1
[M+K]+	293.068688	165.1
[M+H-H2O]+	237.102790	149.0
[M+HCOO]-	299.103731	174.5
[M+CH3COO]-	313.119381	167.5
[M+Na-2H]-	275.080196	162.5
[M]+	254.10498142	153.7
[M]-	254.10607858	153.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.