CID 12217339

56844-41-8

Structural Information

Molecular Formula
C6H3N3O3S
SMILES
C1=C(SC2=C1C(=O)NC=N2)[N+](=O)[O-]
InChI
InChI=1S/C6H3N3O3S/c10-5-3-1-4(9(11)12)13-6(3)8-2-7-5/h1-2H,(H,7,8,10)
InChIKey
JKIINYBBWNXMCW-UHFFFAOYSA-N
Compound name
6-nitro-3H-thieno[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

196.98952 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.99680 132.2
[M+Na]+ 219.97874 145.7
[M+NH4]+ 215.02334 140.1
[M+K]+ 235.95268 143.1
[M-H]- 195.98224 133.9
[M+Na-2H]- 217.96419 137.7
[M]+ 196.98897 134.8
[M]- 196.99007 134.8
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.