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

48
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 158.6
[M+Na]+ 286.11620 162.0
[M-H]- 262.11970 161.4
[M+NH4]+ 281.16080 170.0
[M+K]+ 302.09014 163.8
[M+H-H2O]+ 246.12424 149.4
[M+HCOO]- 308.12518 174.8
[M+CH3COO]- 322.14083 194.8
[M+Na-2H]- 284.10165 160.4
[M]+ 263.12643 150.6
[M]- 263.12753 150.6
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