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

18
Patents

314.18417 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.19145 164.9
[M+Na]+ 337.17339 168.3
[M-H]- 313.17689 166.7
[M+NH4]+ 332.21799 176.5
[M+K]+ 353.14733 173.7
[M+H-H2O]+ 297.18143 158.1
[M+HCOO]- 359.18237 177.2
[M+CH3COO]- 373.19802 204.8
[M+Na-2H]- 335.15884 166.5
[M]+ 314.18362 164.0
[M]- 314.18472 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