CID 453357

114368-13-7

Structural Information

Molecular Formula

C₁₄H₁₃N₃O

SMILES

CC1=CC(=NC2=C1NC(=O)C3=CC=CC=C3N2)C

InChI

InChI=1S/C14H13N3O/c1-8-7-9(2)15-13-12(8)17-14(18)10-5-3-4-6-11(10)16-13/h3-7H,1-2H3,(H,15,16)(H,17,18)

InChIKey

NEJSZRPFHKBQHV-UHFFFAOYSA-N

Compound name

2,4-dimethyl-5,11-dihydropyrido[2,3-b][1,4]benzodiazepin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 8
Patents: 239.10587 Da
Monoisotopic Mass: 2.4
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]+	240.11315	154.6
[M+Na]+	262.09509	164.0
[M-H]-	238.09859	155.5
[M+NH4]+	257.13969	168.8
[M+K]+	278.06903	161.8
[M+H-H2O]+	222.10313	146.8
[M+HCOO]-	284.10407	169.0
[M+CH3COO]-	298.11972	165.1
[M+Na-2H]-	260.08054	161.2
[M]+	239.10532	149.9
[M]-	239.10642	149.9

Literature stripe

literature stripe

Patent stripe

patents stripe