CID 505858

1,3-dioxan-2-yl[?]dione

Structural Information

Molecular Formula
C18H13N3O4
SMILES
C1COC(OC1)C2=CC3=C(C=C2)N4C(=NC5=C(C4=O)C=NC=C5)C3=O
InChI
InChI=1S/C18H13N3O4/c22-15-11-8-10(18-24-6-1-7-25-18)2-3-14(11)21-16(15)20-13-4-5-19-9-12(13)17(21)23/h2-5,8-9,18H,1,6-7H2
InChIKey
NYZQPMWIXLNGLZ-UHFFFAOYSA-N
Compound name
14-(1,3-dioxan-2-yl)-2,6,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaene-9,17-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

335.0906 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.09788 175.1
[M+Na]+ 358.07982 185.6
[M-H]- 334.08332 182.1
[M+NH4]+ 353.12442 186.4
[M+K]+ 374.05376 182.1
[M+H-H2O]+ 318.08786 164.7
[M+HCOO]- 380.08880 188.5
[M+CH3COO]- 394.10445 185.8
[M+Na-2H]- 356.06527 180.2
[M]+ 335.09005 176.9
[M]- 335.09115 176.9
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

patents stripe