CID 55763

An-10

Structural Information

Molecular Formula

C₁₃H₁₈N₂O₂

SMILES

CCOC(=O)C1CC(NC2=CC=CC=C2N1)C

InChI

InChI=1S/C13H18N2O2/c1-3-17-13(16)12-8-9(2)14-10-6-4-5-7-11(10)15-12/h4-7,9,12,14-15H,3,8H2,1-2H3

InChIKey

MGQPKIPVCPMXQF-UHFFFAOYSA-N

Compound name

ethyl 2-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 132
Patents: 234.13683 Da
Monoisotopic Mass: 2.8
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]+	235.144106	151.1
[M+Na]+	257.126048	155.9
[M-H]-	233.129554	151.1
[M+NH4]+	252.170653	165.1
[M+K]+	273.099988	156.4
[M+H-H2O]+	217.134090	144.0
[M+HCOO]-	279.135031	165.1
[M+CH3COO]-	293.150681	188.9
[M+Na-2H]-	255.111496	154.8
[M]+	234.13628142	145.1
[M]-	234.13737858	145.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe