CID 9419

Dibenzepin

Structural Information

Molecular Formula

C₁₈H₂₁N₃O

SMILES

CN1C2=CC=CC=C2C(=O)N(C3=CC=CC=C31)CCN(C)C

InChI

InChI=1S/C18H21N3O/c1-19(2)12-13-21-17-11-7-6-10-16(17)20(3)15-9-5-4-8-14(15)18(21)22/h4-11H,12-13H2,1-3H3

InChIKey

QPGGEKPRGVJKQB-UHFFFAOYSA-N

Compound name

5-[2-(dimethylamino)ethyl]-11-methylbenzo[b][1,4]benzodiazepin-6-one

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 30
References: 5763
Patents: 295.16846 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]+	296.17574	169.1
[M+Na]+	318.15768	176.7
[M-H]-	294.16118	174.5
[M+NH4]+	313.20228	183.9
[M+K]+	334.13162	176.8
[M+H-H2O]+	278.16572	160.8
[M+HCOO]-	340.16666	187.7
[M+CH3COO]-	354.18231	180.0
[M+Na-2H]-	316.14313	174.4
[M]+	295.16791	169.0
[M]-	295.16901	169.0

Literature stripe

literature stripe

Patent stripe

patents stripe