CID 505847

Methoxymethyl[?]dione

Structural Information

Molecular Formula
C16H11N3O3
SMILES
COCC1=CC2=C(C=C1)N3C(=NC4=C(C3=O)C=NC=C4)C2=O
InChI
InChI=1S/C16H11N3O3/c1-22-8-9-2-3-13-10(6-9)14(20)15-18-12-4-5-17-7-11(12)16(21)19(13)15/h2-7H,8H2,1H3
InChIKey
WGWZQOPHRJPUTP-UHFFFAOYSA-N
Compound name
14-(methoxymethyl)-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

6
Patents

293.08005 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.087326 165.9
[M+Na]+ 316.069268 178.8
[M-H]- 292.072774 169.5
[M+NH4]+ 311.113873 182.5
[M+K]+ 332.043208 173.1
[M+H-H2O]+ 276.077310 156.9
[M+HCOO]- 338.078251 184.8
[M+CH3COO]- 352.093901 178.2
[M+Na-2H]- 314.054716 172.6
[M]+ 293.07950142 171.4
[M]- 293.08059858 171.4
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