CID 479347

Dimethoxymethyl[?]dione

Structural Information

Molecular Formula
C17H13N3O4
SMILES
COC(C1=CC2=C(C=C1)N3C(=NC4=C(C3=O)C=NC=C4)C2=O)OC
InChI
InChI=1S/C17H13N3O4/c1-23-17(24-2)9-3-4-13-10(7-9)14(21)15-19-12-5-6-18-8-11(12)16(22)20(13)15/h3-8,17H,1-2H3
InChIKey
SHAXCACKKVACQN-UHFFFAOYSA-N
Compound name
14-(dimethoxymethyl)-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

323.0906 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.09788 173.0
[M+Na]+ 346.07982 184.7
[M-H]- 322.08332 176.5
[M+NH4]+ 341.12442 188.1
[M+K]+ 362.05376 180.2
[M+H-H2O]+ 306.08786 163.9
[M+HCOO]- 368.08880 190.7
[M+CH3COO]- 382.10445 184.5
[M+Na-2H]- 344.06527 178.3
[M]+ 323.09005 179.6
[M]- 323.09115 179.6
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