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

89
Patents

172.12119 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.128466 134.1
[M+Na]+ 195.110408 136.9
[M-H]- 171.113914 133.9
[M+NH4]+ 190.155013 149.5
[M+K]+ 211.084348 140.3
[M+H-H2O]+ 155.118450 126.5
[M+HCOO]- 217.119391 149.7
[M+CH3COO]- 231.135041 177.0
[M+Na-2H]- 193.095856 138.1
[M]+ 172.12064142 127.0
[M]- 172.12173858 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