CID 3003790

6967-57-3

Structural Information

Molecular Formula
C7H6N4O2S
SMILES
CC1=NC2=C(C(=O)NC(=S)N2)NC1=O
InChI
InChI=1S/C7H6N4O2S/c1-2-5(12)9-3-4(8-2)10-7(14)11-6(3)13/h1H3,(H,9,12)(H2,8,10,11,13,14)
InChIKey
ASXQSQWURKMTJE-UHFFFAOYSA-N
Compound name
7-methyl-2-sulfanylidene-1,5-dihydropteridine-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.02115 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.02843 142.3
[M+Na]+ 233.01037 155.5
[M-H]- 209.01387 139.0
[M+NH4]+ 228.05497 156.0
[M+K]+ 248.98431 147.8
[M+H-H2O]+ 193.01841 136.0
[M+HCOO]- 255.01935 153.3
[M+CH3COO]- 269.03500 153.6
[M+Na-2H]- 230.99582 147.1
[M]+ 210.02060 141.4
[M]- 210.02170 141.4
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.