CID 54882

82531-54-2

Structural Information

Molecular Formula
C7H8ClN3O6
SMILES
CC1(C(NC(=O)NC1=O)OC(=O)CCl)[N+](=O)[O-]
InChI
InChI=1S/C7H8ClN3O6/c1-7(11(15)16)4(13)9-6(14)10-5(7)17-3(12)2-8/h5H,2H2,1H3,(H2,9,10,13,14)
InChIKey
ZXKILZLLJCXOQV-UHFFFAOYSA-N
Compound name
(5-methyl-5-nitro-2,6-dioxo-1,3-diazinan-4-yl) 2-chloroacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.01016 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.01744 147.0
[M+Na]+ 287.99938 154.3
[M-H]- 264.00288 145.4
[M+NH4]+ 283.04398 161.4
[M+K]+ 303.97332 147.5
[M+H-H2O]+ 248.00742 147.4
[M+HCOO]- 310.00836 159.5
[M+CH3COO]- 324.02401 180.4
[M+Na-2H]- 285.98483 152.6
[M]+ 265.00961 144.2
[M]- 265.01071 144.2
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.