CID 453260

132686-99-8

Structural Information

Molecular Formula

C₁₇H₁₇N₃O₃

SMILES

CCOC(=O)CN1C2=CC=CC=C2N(C(=O)C3=C1N=CC=C3)C

InChI

InChI=1S/C17H17N3O3/c1-3-23-15(21)11-20-14-9-5-4-8-13(14)19(2)17(22)12-7-6-10-18-16(12)20/h4-10H,3,11H2,1-2H3

InChIKey

AASJIDSEQRFGHQ-UHFFFAOYSA-N

Compound name

ethyl 2-(6-methyl-5-oxopyrido[3,2-c][1,5]benzodiazepin-11-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 311.12698 Da
Monoisotopic Mass: 2.2
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]+	312.13426	170.6
[M+Na]+	334.11620	179.3
[M-H]-	310.11970	173.7
[M+NH4]+	329.16080	183.0
[M+K]+	350.09014	179.3
[M+H-H2O]+	294.12424	161.6
[M+HCOO]-	356.12518	186.4
[M+CH3COO]-	370.14083	208.6
[M+Na-2H]-	332.10165	175.7
[M]+	311.12643	171.6
[M]-	311.12753	171.6

Literature stripe

literature stripe

Patent stripe

patents stripe