CID 19347936

Tert-butyl 5-oxo-7-phenyl-1,4-diazepane-1-carboxylate

Structural Information

Molecular Formula
C16H22N2O3
SMILES
CC(C)(C)OC(=O)N1CCNC(=O)CC1C2=CC=CC=C2
InChI
InChI=1S/C16H22N2O3/c1-16(2,3)21-15(20)18-10-9-17-14(19)11-13(18)12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,17,19)
InChIKey
OSBULKKZPYXARS-UHFFFAOYSA-N
Compound name
tert-butyl 5-oxo-7-phenyl-1,4-diazepane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

290.16306 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.17034 169.2
[M+Na]+ 313.15228 177.5
[M+NH4]+ 308.19688 173.9
[M+K]+ 329.12622 174.5
[M-H]- 289.15578 169.3
[M+Na-2H]- 311.13773 173.4
[M]+ 290.16251 170.2
[M]- 290.16361 170.2
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