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

5
Patents

290.16306 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.170336 165.9
[M+Na]+ 313.152278 169.4
[M-H]- 289.155784 169.1
[M+NH4]+ 308.196883 177.1
[M+K]+ 329.126218 171.2
[M+H-H2O]+ 273.160320 157.7
[M+HCOO]- 335.161261 179.4
[M+CH3COO]- 349.176911 198.7
[M+Na-2H]- 311.137726 167.8
[M]+ 290.16251142 160.0
[M]- 290.16360858 160.0
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

patents stripe