CID 258209

4551-03-5

Structural Information

Molecular Formula
C12H8N2O5
SMILES
C1OC2=C(O1)C=C(C=C2)C=C3C(=O)NC(=O)NC3=O
InChI
InChI=1S/C12H8N2O5/c15-10-7(11(16)14-12(17)13-10)3-6-1-2-8-9(4-6)19-5-18-8/h1-4H,5H2,(H2,13,14,15,16,17)
InChIKey
NSJGTQPGBBWIIQ-UHFFFAOYSA-N
Compound name
5-(1,3-benzodioxol-5-ylmethylidene)-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

260.04333 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.050606 154.9
[M+Na]+ 283.032548 163.5
[M-H]- 259.036054 158.7
[M+NH4]+ 278.077153 167.5
[M+K]+ 299.006488 160.5
[M+H-H2O]+ 243.040590 147.8
[M+HCOO]- 305.041531 168.9
[M+CH3COO]- 319.057181 166.0
[M+Na-2H]- 281.017996 158.0
[M]+ 260.04278142 151.8
[M]- 260.04387858 151.8
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