CID 84729474

1-tert-butyl 6-methyl 1,4-diazepane-1,6-dicarboxylate

Structural Information

Molecular Formula
C12H22N2O4
SMILES
CC(C)(C)OC(=O)N1CCNCC(C1)C(=O)OC
InChI
InChI=1S/C12H22N2O4/c1-12(2,3)18-11(16)14-6-5-13-7-9(8-14)10(15)17-4/h9,13H,5-8H2,1-4H3
InChIKey
BRXFWFMKXWWRCX-UHFFFAOYSA-N
Compound name
1-O-tert-butyl 6-O-methyl 1,4-diazepane-1,6-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.15796 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.16524 157.1
[M+Na]+ 281.14718 162.5
[M+NH4]+ 276.19178 160.7
[M+K]+ 297.12112 162.0
[M-H]- 257.15068 154.0
[M+Na-2H]- 279.13263 158.1
[M]+ 258.15741 156.5
[M]- 258.15851 156.5
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

No patent data available for this compound.