CID 135429894

78842-07-6

Structural Information

Molecular Formula

C₁₂H₁₃N₃O₂

SMILES

CCOC(=O)C1=CNC2=CC=CC=C2N=C1N

InChI

InChI=1S/C12H13N3O2/c1-2-17-12(16)8-7-14-9-5-3-4-6-10(9)15-11(8)13/h3-7,14H,2H2,1H3,(H2,13,15)

InChIKey

JQUOUDGGGAKTDU-UHFFFAOYSA-N

Compound name

ethyl 4-amino-1H-1,5-benzodiazepine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 231.10077 Da
Monoisotopic Mass: 1.6
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]+	232.108046	148.8
[M+Na]+	254.089988	155.8
[M-H]-	230.093494	150.8
[M+NH4]+	249.134593	163.3
[M+K]+	270.063928	157.1
[M+H-H2O]+	214.098030	141.3
[M+HCOO]-	276.098971	167.8
[M+CH3COO]-	290.114621	191.9
[M+Na-2H]-	252.075436	154.9
[M]+	231.10022142	145.5
[M]-	231.10131858	145.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.