CID 135508767

63687-94-5

Structural Information

Molecular Formula

C₁₈H₂₀N₄O

SMILES

CN1CCN(CC1)C2=NC3=C(C=CC(=C3)O)NC4=CC=CC=C42

InChI

InChI=1S/C18H20N4O/c1-21-8-10-22(11-9-21)18-14-4-2-3-5-15(14)19-16-7-6-13(23)12-17(16)20-18/h2-7,12,19,23H,8-11H2,1H3

InChIKey

JLYQCLIQUFEFFL-UHFFFAOYSA-N

Compound name

6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-3-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 6
Patents: 308.1637 Da
Monoisotopic Mass: 2.1
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]+	309.17098	177.2
[M+Na]+	331.15292	184.3
[M-H]-	307.15642	178.7
[M+NH4]+	326.19752	186.7
[M+K]+	347.12686	180.9
[M+H-H2O]+	291.16096	166.2
[M+HCOO]-	353.16190	187.2
[M+CH3COO]-	367.17755	184.8
[M+Na-2H]-	329.13837	181.8
[M]+	308.16315	169.6
[M]-	308.16425	169.6

Literature stripe

literature stripe

Patent stripe

patents stripe