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]+ 294.08733 165.9
[M+Na]+ 316.06927 178.8
[M-H]- 292.07277 169.5
[M+NH4]+ 311.11387 182.5
[M+K]+ 332.04321 173.1
[M+H-H2O]+ 276.07731 156.9
[M+HCOO]- 338.07825 184.8
[M+CH3COO]- 352.09390 178.2
[M+Na-2H]- 314.05472 172.6
[M]+ 293.07950 171.4
[M]- 293.08060 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

No patent data available for this compound.