CID 479348

Methylsulfonyl[?]dione

Structural Information

Molecular Formula
C15H9N3O4S
SMILES
CS(=O)(=O)C1=CC2=C(C=C1)N3C(=NC4=C(C3=O)C=NC=C4)C2=O
InChI
InChI=1S/C15H9N3O4S/c1-23(21,22)8-2-3-12-9(6-8)13(19)14-17-11-4-5-16-7-10(11)15(20)18(12)14/h2-7H,1H3
InChIKey
YGQNMKPIEDSQLW-UHFFFAOYSA-N
Compound name
14-methylsulfonyl-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

0
Patents

327.03137 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.03865 173.8
[M+Na]+ 350.02059 187.9
[M-H]- 326.02409 177.9
[M+NH4]+ 345.06519 189.7
[M+K]+ 365.99453 182.4
[M+H-H2O]+ 310.02863 167.0
[M+HCOO]- 372.02957 187.3
[M+CH3COO]- 386.04522 185.8
[M+Na-2H]- 348.00604 180.2
[M]+ 327.03082 181.3
[M]- 327.03192 181.3
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.