CID 3820

Kenpaullone

Structural Information

Molecular Formula

C₁₆H₁₁BrN₂O

SMILES

C1C2=C(C3=CC=CC=C3NC1=O)NC4=C2C=C(C=C4)Br

InChI

InChI=1S/C16H11BrN2O/c17-9-5-6-14-11(7-9)12-8-15(20)18-13-4-2-1-3-10(13)16(12)19-14/h1-7,19H,8H2,(H,18,20)

InChIKey

QQUXFYAWXPMDOE-UHFFFAOYSA-N

Compound name

9-bromo-7,12-dihydro-5H-indolo[3,2-d][1]benzazepin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 108
References: 2228
Patents: 326.0055 Da
Monoisotopic Mass: 3.3
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]+	327.012776	168.1
[M+Na]+	348.994718	181.1
[M-H]-	324.998224	174.3
[M+NH4]+	344.039323	186.4
[M+K]+	364.968658	170.5
[M+H-H2O]+	309.002760	168.6
[M+HCOO]-	371.003701	183.1
[M+CH3COO]-	385.019351	180.7
[M+Na-2H]-	346.980166	174.9
[M]+	326.00495142	182.2
[M]-	326.00604858	182.2

Literature stripe

literature stripe

Patent stripe

patents stripe