CID 75992

1,3-dimethylalloxan

Structural Information

Molecular Formula
C6H6N2O4
SMILES
CN1C(=O)C(=O)C(=O)N(C1=O)C
InChI
InChI=1S/C6H6N2O4/c1-7-4(10)3(9)5(11)8(2)6(7)12/h1-2H3
InChIKey
KUCNNTLJQCDKEI-UHFFFAOYSA-N
Compound name
1,3-dimethyl-1,3-diazinane-2,4,5,6-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

80
Patents

170.03276 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.040036 128.3
[M+Na]+ 193.021978 139.6
[M-H]- 169.025484 130.3
[M+NH4]+ 188.066583 146.8
[M+K]+ 208.995918 138.5
[M+H-H2O]+ 153.030020 122.5
[M+HCOO]- 215.030961 148.5
[M+CH3COO]- 229.046611 179.7
[M+Na-2H]- 191.007426 132.0
[M]+ 170.03221142 128.9
[M]- 170.03330858 128.9
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