CID 391071

Nsc689605

Structural Information

Molecular Formula
C14H10N4O3S
SMILES
CN1C2=C(C(=O)N(C1=O)C)N3C(=O)C4=CC=CC=C4SC3=N2
InChI
InChI=1S/C14H10N4O3S/c1-16-10-9(12(20)17(2)14(16)21)18-11(19)7-5-3-4-6-8(7)22-13(18)15-10/h3-6H,1-2H3
InChIKey
SVOPXNRQKZTEJF-UHFFFAOYSA-N
Compound name
1,3-dimethylpurino[8,7-b][1,3]benzothiazine-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.04736 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.05464 170.0
[M+Na]+ 337.03658 188.2
[M-H]- 313.04008 174.3
[M+NH4]+ 332.08118 186.1
[M+K]+ 353.01052 181.3
[M+H-H2O]+ 297.04462 162.7
[M+HCOO]- 359.04556 186.5
[M+CH3COO]- 373.06121 183.4
[M+Na-2H]- 335.02203 175.6
[M]+ 314.04681 180.9
[M]- 314.04791 180.9
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

No patent data available for this compound.