CID 193982

Cinnofuradione

Structural Information

Molecular Formula
C20H18N2O3
SMILES
C1CC(OC1)CC2C(=O)N3C4=CC=CC=C4C5=CC=CC=C5N3C2=O
InChI
InChI=1S/C20H18N2O3/c23-19-16(12-13-6-5-11-25-13)20(24)22-18-10-4-2-8-15(18)14-7-1-3-9-17(14)21(19)22/h1-4,7-10,13,16H,5-6,11-12H2
InChIKey
MTRUDCIZADOOBK-UHFFFAOYSA-N
Compound name
4-(oxolan-2-ylmethyl)-2,6-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),7,9,11,13,15-hexaene-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

334.13174 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.13902 177.5
[M+Na]+ 357.12096 185.9
[M-H]- 333.12446 184.8
[M+NH4]+ 352.16556 193.5
[M+K]+ 373.09490 180.9
[M+H-H2O]+ 317.12900 169.3
[M+HCOO]- 379.12994 192.0
[M+CH3COO]- 393.14559 188.0
[M+Na-2H]- 355.10641 177.5
[M]+ 334.13119 177.0
[M]- 334.13229 177.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.