CID 135416863

Brn 0654885

Structural Information

Molecular Formula
C9H9N3O3
SMILES
C1C(=O)NC(=NCC2=CC=CO2)NC1=O
InChI
InChI=1S/C9H9N3O3/c13-7-4-8(14)12-9(11-7)10-5-6-2-1-3-15-6/h1-3H,4-5H2,(H2,10,11,12,13,14)
InChIKey
OFBHSKICXZHKRP-UHFFFAOYSA-N
Compound name
2-(furan-2-ylmethylimino)-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

207.06439 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.071666 143.1
[M+Na]+ 230.053608 150.0
[M-H]- 206.057114 146.3
[M+NH4]+ 225.098213 158.4
[M+K]+ 246.027548 147.6
[M+H-H2O]+ 190.061650 135.2
[M+HCOO]- 252.062591 162.7
[M+CH3COO]- 266.078241 181.2
[M+Na-2H]- 228.039056 147.5
[M]+ 207.06384142 138.8
[M]- 207.06493858 138.8
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