CID 22617736

5-oxo-[1,4]diazepane-1-carboxylic acid tert-butyl ester

Structural Information

Molecular Formula
C10H18N2O3
SMILES
CC(C)(C)OC(=O)N1CCC(=O)NCC1
InChI
InChI=1S/C10H18N2O3/c1-10(2,3)15-9(14)12-6-4-8(13)11-5-7-12/h4-7H2,1-3H3,(H,11,13)
InChIKey
GLJYPTWEXBUATJ-UHFFFAOYSA-N
Compound name
tert-butyl 5-oxo-1,4-diazepane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

241
Patents

214.13174 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.139016 143.8
[M+Na]+ 237.120958 147.4
[M-H]- 213.124464 144.0
[M+NH4]+ 232.165563 158.0
[M+K]+ 253.094898 151.0
[M+H-H2O]+ 197.129000 136.7
[M+HCOO]- 259.129941 157.7
[M+CH3COO]- 273.145591 184.6
[M+Na-2H]- 235.106406 147.0
[M]+ 214.13119142 137.9
[M]- 214.13228858 137.9
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