CID 2800765

Maybridge3_000637

Structural Information

Molecular Formula

C₁₃H₁₂N₄O₂

SMILES

CCOC(=O)NC1=C(C=NC2=CC=CC=C2N1)C#N

InChI

InChI=1S/C13H12N4O2/c1-2-19-13(18)17-12-9(7-14)8-15-10-5-3-4-6-11(10)16-12/h3-6,8,16H,2H2,1H3,(H,17,18)

InChIKey

MTMFXQFPXRJKQF-UHFFFAOYSA-N

Compound name

ethyl N-(3-cyano-1H-1,5-benzodiazepin-2-yl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 256.09604 Da
Monoisotopic Mass: 1.9
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]+	257.103316	157.3
[M+Na]+	279.085258	165.3
[M-H]-	255.088764	158.3
[M+NH4]+	274.129863	169.2
[M+K]+	295.059198	165.4
[M+H-H2O]+	239.093300	143.0
[M+HCOO]-	301.094241	172.9
[M+CH3COO]-	315.109891	206.3
[M+Na-2H]-	277.070706	162.7
[M]+	256.09549142	150.0
[M]-	256.09658858	150.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.