CID 213126

Dtxsid50948428

Structural Information

Molecular Formula
C8H15N3O2
SMILES
CCOC(=O)C1CCCN=C(N1)N
InChI
InChI=1S/C8H15N3O2/c1-2-13-7(12)6-4-3-5-10-8(9)11-6/h6H,2-5H2,1H3,(H3,9,10,11)
InChIKey
ILLMBMCUEZSIGD-UHFFFAOYSA-N
Compound name
ethyl 2-amino-4,5,6,7-tetrahydro-1H-1,3-diazepine-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

185.11642 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.123696 137.3
[M+Na]+ 208.105638 141.1
[M-H]- 184.109144 137.3
[M+NH4]+ 203.150243 152.0
[M+K]+ 224.079578 144.4
[M+H-H2O]+ 168.113680 129.2
[M+HCOO]- 230.114621 154.7
[M+CH3COO]- 244.130271 182.4
[M+Na-2H]- 206.091086 140.8
[M]+ 185.11587142 130.3
[M]- 185.11696858 130.3
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.