CID 22293316

784156-97-4

Structural Information

Molecular Formula

C₁₃H₁₇N₃O₃

SMILES

C1CN(CC(C(=O)N1)N)C(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C13H17N3O3/c14-11-8-16(7-6-15-12(11)17)13(18)19-9-10-4-2-1-3-5-10/h1-5,11H,6-9,14H2,(H,15,17)

InChIKey

SDCSGJAVJCCSOZ-UHFFFAOYSA-N

Compound name

benzyl 6-amino-5-oxo-1,4-diazepane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 49
Patents: 263.12698 Da
Monoisotopic Mass: -0.2
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]+	264.134256	158.6
[M+Na]+	286.116198	162.0
[M-H]-	262.119704	161.4
[M+NH4]+	281.160803	170.0
[M+K]+	302.090138	163.8
[M+H-H2O]+	246.124240	149.4
[M+HCOO]-	308.125181	174.8
[M+CH3COO]-	322.140831	194.8
[M+Na-2H]-	284.101646	160.4
[M]+	263.12643142	150.6
[M]-	263.12752858	150.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe