CID 135554472

Oh-47

Structural Information

Molecular Formula
C7H12N4O4
SMILES
COC(=O)C1CCCN/C(=N/[N+](=O)[O-])/N1
InChI
InChI=1S/C7H12N4O4/c1-15-6(12)5-3-2-4-8-7(9-5)10-11(13)14/h5H,2-4H2,1H3,(H2,8,9,10)
InChIKey
WNOKAAKCULHZPY-UHFFFAOYSA-N
Compound name
methyl (2Z)-2-nitroimino-1,3-diazepane-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.08586 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.09314 142.8
[M+Na]+ 239.07508 145.2
[M-H]- 215.07858 143.3
[M+NH4]+ 234.11968 155.5
[M+K]+ 255.04902 145.4
[M+H-H2O]+ 199.08312 138.6
[M+HCOO]- 261.08406 161.1
[M+CH3COO]- 275.09971 179.8
[M+Na-2H]- 237.06053 148.4
[M]+ 216.08531 133.1
[M]- 216.08641 133.1
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.