CID 3069229

Brn 4584184

Structural Information

Molecular Formula

C₁₉H₂₁N₅O₃

SMILES

CN1CCN(CC1)CC(=O)N2C3=CC=CC=C3C(=O)NC4=C2[N+](=CC=C4)[O-]

InChI

InChI=1S/C19H21N5O3/c1-21-9-11-22(12-10-21)13-17(25)24-16-7-3-2-5-14(16)18(26)20-15-6-4-8-23(27)19(15)24/h2-8H,9-13H2,1H3,(H,20,26)

InChIKey

LWAFDXILIJEOLR-UHFFFAOYSA-N

Compound name

11-[2-(4-methylpiperazin-1-yl)acetyl]-1-oxido-5H-pyrido[2,3-b][1,4]benzodiazepin-1-ium-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 367.16443 Da
Monoisotopic Mass: -0.9
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]+	368.171706	192.2
[M+Na]+	390.153648	197.6
[M-H]-	366.157154	192.5
[M+NH4]+	385.198253	197.3
[M+K]+	406.127588	190.5
[M+H-H2O]+	350.161690	183.7
[M+HCOO]-	412.162631	199.2
[M+CH3COO]-	426.178281	206.5
[M+Na-2H]-	388.139096	196.2
[M]+	367.16388142	182.8
[M]-	367.16497858	182.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.