CID 52420636

Methyl 3-oxo-1,4-diazepane-1-carboxylate

Structural Information

Molecular Formula
C7H12N2O3
SMILES
COC(=O)N1CCCNC(=O)C1
InChI
InChI=1S/C7H12N2O3/c1-12-7(11)9-4-2-3-8-6(10)5-9/h2-5H2,1H3,(H,8,10)
InChIKey
MJCORWUGAKBFCX-UHFFFAOYSA-N
Compound name
methyl 3-oxo-1,4-diazepane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

172.0848 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.09208 133.7
[M+Na]+ 195.07402 141.0
[M+NH4]+ 190.11862 138.9
[M+K]+ 211.04796 139.2
[M-H]- 171.07752 132.0
[M+Na-2H]- 193.05947 136.6
[M]+ 172.08425 133.8
[M]- 172.08535 133.8
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.