CID 54883

82531-55-3

Structural Information

Molecular Formula
C7H7Cl2N3O6
SMILES
CC1(C(NC(=O)NC1=O)OC(=O)C(Cl)Cl)[N+](=O)[O-]
InChI
InChI=1S/C7H7Cl2N3O6/c1-7(12(16)17)4(14)10-6(15)11-5(7)18-3(13)2(8)9/h2,5H,1H3,(H2,10,11,14,15)
InChIKey
XHNRVDJBGSWOTP-UHFFFAOYSA-N
Compound name
(5-methyl-5-nitro-2,6-dioxo-1,3-diazinan-4-yl) 2,2-dichloroacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.9712 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.97848 149.7
[M+Na]+ 321.96042 156.6
[M-H]- 297.96392 147.5
[M+NH4]+ 317.00502 163.0
[M+K]+ 337.93436 149.4
[M+H-H2O]+ 281.96846 151.3
[M+HCOO]- 343.96940 156.4
[M+CH3COO]- 357.98505 185.9
[M+Na-2H]- 319.94587 153.7
[M]+ 298.97065 147.4
[M]- 298.97175 147.4
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.