CID 760875

138451-65-7

Structural Information

Molecular Formula

C₁₆H₁₆N₂O

SMILES

CC(=O)N1C2=CC=CC=C2CCC3=C1C=C(C=C3)N

InChI

InChI=1S/C16H16N2O/c1-11(19)18-15-5-3-2-4-12(15)6-7-13-8-9-14(17)10-16(13)18/h2-5,8-10H,6-7,17H2,1H3

InChIKey

SEUMPHLDWPKWRO-UHFFFAOYSA-N

Compound name

1-(2-amino-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 6
Patents: 252.12627 Da
Monoisotopic Mass: 2.5
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]+	253.13355	155.8
[M+Na]+	275.11549	163.1
[M-H]-	251.11899	161.0
[M+NH4]+	270.16009	172.7
[M+K]+	291.08943	162.8
[M+H-H2O]+	235.12353	149.8
[M+HCOO]-	297.12447	174.5
[M+CH3COO]-	311.14012	167.2
[M+Na-2H]-	273.10094	161.6
[M]+	252.12572	151.6
[M]-	252.12682	151.6

Literature stripe

literature stripe

Patent stripe

patents stripe