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]+ 173.092076 131.1
[M+Na]+ 195.074018 135.4
[M-H]- 171.077524 131.4
[M+NH4]+ 190.118623 146.6
[M+K]+ 211.047958 139.1
[M+H-H2O]+ 155.082060 123.8
[M+HCOO]- 217.083001 147.4
[M+CH3COO]- 231.098651 176.4
[M+Na-2H]- 193.059466 134.9
[M]+ 172.08425142 124.7
[M]- 172.08534858 124.7
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.