CID 474295

(4r,5r)-4-benzyl-5-hydroxy-1,3-diazepan-2-one

Structural Information

Molecular Formula
C12H16N2O2
SMILES
C1CNC(=O)N[C@@H]([C@@H]1O)CC2=CC=CC=C2
InChI
InChI=1S/C12H16N2O2/c15-11-6-7-13-12(16)14-10(11)8-9-4-2-1-3-5-9/h1-5,10-11,15H,6-8H2,(H2,13,14,16)/t10-,11-/m1/s1
InChIKey
GLLNPSKRUITAIN-GHMZBOCLSA-N
Compound name
(4R,5R)-4-benzyl-5-hydroxy-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

220.12119 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.12847 149.2
[M+Na]+ 243.11041 152.8
[M-H]- 219.11391 149.8
[M+NH4]+ 238.15501 161.5
[M+K]+ 259.08435 152.7
[M+H-H2O]+ 203.11845 141.2
[M+HCOO]- 265.11939 163.0
[M+CH3COO]- 279.13504 158.2
[M+Na-2H]- 241.09586 152.1
[M]+ 220.12064 139.0
[M]- 220.12174 139.0
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

No patent data available for this compound.