CID 3072801

11,14-dioxo-12,13,14,14a-tetrahydro-9h-(1,4)diazepino(7,1-c)pyrrolo(1,2-a)(1,4)benzodiazepine

Structural Information

Molecular Formula

C₁₆H₁₅N₃O₂

SMILES

C1C2C3=CC=CN3C4=CC=CC=C4CN2C(=O)CNC1=O

InChI

InChI=1S/C16H15N3O2/c20-15-8-14-13-6-3-7-18(13)12-5-2-1-4-11(12)10-19(14)16(21)9-17-15/h1-7,14H,8-10H2,(H,17,20)

InChIKey

LXQFMYJYZUWLIF-UHFFFAOYSA-N

Compound name

6,14,17-triazatetracyclo[12.5.0.02,6.07,12]nonadeca-2,4,7,9,11-pentaene-15,18-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 281.11642 Da
Monoisotopic Mass: 0.3
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]+	282.123696	170.2
[M+Na]+	304.105638	180.2
[M-H]-	280.109144	175.2
[M+NH4]+	299.150243	184.1
[M+K]+	320.079578	176.8
[M+H-H2O]+	264.113680	163.8
[M+HCOO]-	326.114621	182.6
[M+CH3COO]-	340.130271	179.2
[M+Na-2H]-	302.091086	173.0
[M]+	281.11587142	164.3
[M]-	281.11696858	164.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.