CID 3067953

82531-52-0

Structural Information

Molecular Formula
C7H9N3O6
SMILES
CC(=O)OC1C(C(=O)NC(=O)N1)(C)[N+](=O)[O-]
InChI
InChI=1S/C7H9N3O6/c1-3(11)16-5-7(2,10(14)15)4(12)8-6(13)9-5/h5H,1-2H3,(H2,8,9,12,13)
InChIKey
KZBPVYHYAXMPMO-UHFFFAOYSA-N
Compound name
(5-methyl-5-nitro-2,6-dioxo-1,3-diazinan-4-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.04913 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.05641 142.5
[M+Na]+ 254.03835 149.5
[M-H]- 230.04185 141.1
[M+NH4]+ 249.08295 157.4
[M+K]+ 270.01229 144.1
[M+H-H2O]+ 214.04639 141.8
[M+HCOO]- 276.04733 159.4
[M+CH3COO]- 290.06298 176.5
[M+Na-2H]- 252.02380 148.5
[M]+ 231.04858 137.9
[M]- 231.04968 137.9
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.