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 188.4
[M+Na]+ 323.00012 196.7
[M-H]- 299.00362 197.4
[M+NH4]+ 318.04472 200.2
[M+K]+ 338.97406 194.0
[M+H-H2O]+ 283.00816 168.6
[M+HCOO]- 345.00910 200.4
[M+CH3COO]- 359.02475 188.7
[M+Na-2H]- 320.98557 185.9
[M]+ 300.01035 182.0
[M]- 300.01145 182.0
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.