CID 28467

Dioxidine

Structural Information

Molecular Formula
C10H10N2O4
SMILES
C1=CC=C2C(=C1)N(C(=C([N+]2=O)CO)CO)[O-]
InChI
InChI=1S/C10H10N2O4/c13-5-9-10(6-14)12(16)8-4-2-1-3-7(8)11(9)15/h1-4,13-14H,5-6H2
InChIKey
DOIGHQCAQBRSKI-UHFFFAOYSA-N
Compound name
[3-(hydroxymethyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methanol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

157
References

136
Patents

222.06406 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.07134 144.7
[M+Na]+ 245.05328 154.9
[M-H]- 221.05678 143.7
[M+NH4]+ 240.09788 159.6
[M+K]+ 261.02722 146.0
[M+H-H2O]+ 205.06132 142.7
[M+HCOO]- 267.06226 163.1
[M+CH3COO]- 281.07791 174.0
[M+Na-2H]- 243.03873 153.8
[M]+ 222.06351 143.8
[M]- 222.06461 143.8
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