CID 36234

Brn 2010331

Structural Information

Molecular Formula
C6H9ClN4O8
SMILES
CCOC(=O)CN(CC([N+](=O)[O-])([N+](=O)[O-])Cl)[N+](=O)[O-]
InChI
InChI=1S/C6H9ClN4O8/c1-2-19-5(12)3-8(11(17)18)4-6(7,9(13)14)10(15)16/h2-4H2,1H3
InChIKey
LRCYZYSYJAOOAR-UHFFFAOYSA-N
Compound name
ethyl 2-[(2-chloro-2,2-dinitroethyl)-nitroamino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.0109 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.01818 168.6
[M+Na]+ 323.00012 174.0
[M+NH4]+ 318.04472 177.5
[M+K]+ 338.97406 184.1
[M-H]- 299.00362 165.4
[M+Na-2H]- 320.98557 166.6
[M]+ 300.01035 170.8
[M]- 300.01145 170.8
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.