CID 178200041

Tert-butyl 3,3-dimethyl-5-oxo-1,4-diazepane-1-carboxylate

Structural Information

Molecular Formula
C12H22N2O3
SMILES
CC1(CN(CCC(=O)N1)C(=O)OC(C)(C)C)C
InChI
InChI=1S/C12H22N2O3/c1-11(2,3)17-10(16)14-7-6-9(15)13-12(4,5)8-14/h6-8H2,1-5H3,(H,13,15)
InChIKey
DMNBRUOYFZOGQY-UHFFFAOYSA-N
Compound name
tert-butyl 3,3-dimethyl-5-oxo-1,4-diazepane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

242.16304 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.170316 150.5
[M+Na]+ 265.152258 155.1
[M-H]- 241.155764 151.1
[M+NH4]+ 260.196863 165.9
[M+K]+ 281.126198 158.2
[M+H-H2O]+ 225.160300 144.2
[M+HCOO]- 287.161241 163.8
[M+CH3COO]- 301.176891 191.0
[M+Na-2H]- 263.137706 153.5
[M]+ 242.16249142 146.0
[M]- 242.16358858 146.0
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.