CID 26008

13450-72-1

Structural Information

Molecular Formula

C₁₈H₂₁N₃O

SMILES

CN(C)CCCN1C2=CC=CC=C2C(=O)NC3=CC=CC=C31

InChI

InChI=1S/C18H21N3O/c1-20(2)12-7-13-21-16-10-5-3-8-14(16)18(22)19-15-9-4-6-11-17(15)21/h3-6,8-11H,7,12-13H2,1-2H3,(H,19,22)

InChIKey

SUKRRJYMPHOCIP-UHFFFAOYSA-N

Compound name

11-[3-(dimethylamino)propyl]-5H-benzo[b][1,4]benzodiazepin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 295.16846 Da
Monoisotopic Mass: 2.9
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	169.2
[M+Na]+	318.15768	175.6
[M-H]-	294.16118	172.9
[M+NH4]+	313.20228	183.1
[M+K]+	334.13162	174.9
[M+H-H2O]+	278.16572	161.0
[M+HCOO]-	340.16666	186.4
[M+CH3COO]-	354.18231	179.1
[M+Na-2H]-	316.14313	174.8
[M]+	295.16791	167.0
[M]-	295.16901	167.0

Literature stripe

literature stripe

Patent stripe

patents stripe