CID 213126

25525-87-5

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]+ 186.12370 137.3
[M+Na]+ 208.10564 141.1
[M-H]- 184.10914 137.3
[M+NH4]+ 203.15024 152.0
[M+K]+ 224.07958 144.4
[M+H-H2O]+ 168.11368 129.2
[M+HCOO]- 230.11462 154.7
[M+CH3COO]- 244.13027 182.4
[M+Na-2H]- 206.09109 140.8
[M]+ 185.11587 130.3
[M]- 185.11697 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.