CID 56924575

Di-tert-butyl 6-oxo-1,4-diazepane-1,4-dicarboxylate

Structural Information

Molecular Formula
C15H26N2O5
SMILES
CC(C)(C)OC(=O)N1CCN(CC(=O)C1)C(=O)OC(C)(C)C
InChI
InChI=1S/C15H26N2O5/c1-14(2,3)21-12(19)16-7-8-17(10-11(18)9-16)13(20)22-15(4,5)6/h7-10H2,1-6H3
InChIKey
PWHYEWGIMWCYTP-UHFFFAOYSA-N
Compound name
ditert-butyl 6-oxo-1,4-diazepane-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

314.18417 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.191446 164.9
[M+Na]+ 337.173388 168.3
[M-H]- 313.176894 166.7
[M+NH4]+ 332.217993 176.5
[M+K]+ 353.147328 173.7
[M+H-H2O]+ 297.181430 158.1
[M+HCOO]- 359.182371 177.2
[M+CH3COO]- 373.198021 204.8
[M+Na-2H]- 335.158836 166.5
[M]+ 314.18362142 164.0
[M]- 314.18471858 164.0
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