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

44
Patents

263.12698 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.13426 159.8
[M+Na]+ 286.11620 167.6
[M+NH4]+ 281.16080 164.6
[M+K]+ 302.09014 164.6
[M-H]- 262.11970 160.6
[M+Na-2H]- 284.10165 164.1
[M]+ 263.12643 160.7
[M]- 263.12753 160.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe