CID 13048235

7-phenyl-1,4-diazepan-5-one

Structural Information

Molecular Formula
C11H14N2O
SMILES
C1CNC(=O)CC(N1)C2=CC=CC=C2
InChI
InChI=1S/C11H14N2O/c14-11-8-10(12-6-7-13-11)9-4-2-1-3-5-9/h1-5,10,12H,6-8H2,(H,13,14)
InChIKey
UATUVKKDKVFGGB-UHFFFAOYSA-N
Compound name
7-phenyl-1,4-diazepan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

190.11061 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.117886 141.0
[M+Na]+ 213.099828 144.8
[M-H]- 189.103334 142.7
[M+NH4]+ 208.144433 155.0
[M+K]+ 229.073768 144.8
[M+H-H2O]+ 173.107870 133.1
[M+HCOO]- 235.108811 156.4
[M+CH3COO]- 249.124461 150.9
[M+Na-2H]- 211.085276 145.7
[M]+ 190.11006142 130.5
[M]- 190.11115858 130.5
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