CID 104384

Acetyldialuric acid

Structural Information

Molecular Formula
C6H6N2O5
SMILES
CC(=O)OC1C(=O)NC(=O)NC1=O
InChI
InChI=1S/C6H6N2O5/c1-2(9)13-3-4(10)7-6(12)8-5(3)11/h3H,1H3,(H2,7,8,10,11,12)
InChIKey
SFCQPXJONKIWQK-UHFFFAOYSA-N
Compound name
(2,4,6-trioxo-1,3-diazinan-5-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

186.02766 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.03494 134.6
[M+Na]+ 209.01688 142.8
[M-H]- 185.02038 133.0
[M+NH4]+ 204.06148 150.2
[M+K]+ 224.99082 140.9
[M+H-H2O]+ 169.02492 128.5
[M+HCOO]- 231.02586 150.9
[M+CH3COO]- 245.04151 174.8
[M+Na-2H]- 207.00233 137.3
[M]+ 186.02711 131.3
[M]- 186.02821 131.3
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.