CID 536077

5-diazo-2,2-dimethyl-1,3-dioxane-4,6-dione

Structural Information

Molecular Formula
C6H6N2O4
SMILES
CC1(OC(=O)C(=[N+]=[N-])C(=O)O1)C
InChI
InChI=1S/C6H6N2O4/c1-6(2)11-4(9)3(8-7)5(10)12-6/h1-2H3
InChIKey
YRCVEMYVKSXPLM-UHFFFAOYSA-N
Compound name
5-diazo-2,2-dimethyl-1,3-dioxane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

79
Patents

170.03276 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.040036 129.1
[M+Na]+ 193.021978 137.9
[M-H]- 169.025484 136.0
[M+NH4]+ 188.066583 148.9
[M+K]+ 208.995918 135.1
[M+H-H2O]+ 153.030020 129.2
[M+HCOO]- 215.030961 154.0
[M+CH3COO]- 229.046611 175.3
[M+Na-2H]- 191.007426 140.4
[M]+ 170.03221142 127.6
[M]- 170.03330858 127.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe