CID 15289249

Ethyl 1,4-diazepane-1-carboxylate

Structural Information

Molecular Formula
C8H16N2O2
SMILES
CCOC(=O)N1CCCNCC1
InChI
InChI=1S/C8H16N2O2/c1-2-12-8(11)10-6-3-4-9-5-7-10/h9H,2-7H2,1H3
InChIKey
CYXOGUSFYRBSJU-UHFFFAOYSA-N
Compound name
ethyl 1,4-diazepane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

90
Patents

172.12119 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.12847 134.1
[M+Na]+ 195.11041 136.9
[M-H]- 171.11391 133.9
[M+NH4]+ 190.15501 149.5
[M+K]+ 211.08435 140.3
[M+H-H2O]+ 155.11845 126.5
[M+HCOO]- 217.11939 149.7
[M+CH3COO]- 231.13504 177.0
[M+Na-2H]- 193.09586 138.1
[M]+ 172.12064 127.0
[M]- 172.12174 127.0
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