CID 44196

1,7-dimethyl-5-ethoxy-3h-1,4-benzodiazepin-2(1h)-one

Structural Information

Molecular Formula

C₁₃H₁₆N₂O₂

SMILES

CCOC1=NCC(=O)N(C2=C1C=C(C=C2)C)C

InChI

InChI=1S/C13H16N2O2/c1-4-17-13-10-7-9(2)5-6-11(10)15(3)12(16)8-14-13/h5-7H,4,8H2,1-3H3

InChIKey

APXRBRJVJGKTSC-UHFFFAOYSA-N

Compound name

5-ethoxy-1,7-dimethyl-3H-1,4-benzodiazepin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 232.12119 Da
Monoisotopic Mass: 1.7
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]+	233.128466	148.3
[M+Na]+	255.110408	157.0
[M-H]-	231.113914	152.0
[M+NH4]+	250.155013	164.6
[M+K]+	271.084348	158.5
[M+H-H2O]+	215.118450	141.2
[M+HCOO]-	277.119391	167.5
[M+CH3COO]-	291.135041	194.7
[M+Na-2H]-	253.095856	153.7
[M]+	232.12064142	148.5
[M]-	232.12173858	148.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.