CID 12217339

6-nitro-3h,4h-thieno[2,3-d]pyrimidin-4-one

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 143.4
[M-H]- 195.98224 134.6
[M+NH4]+ 215.02334 151.1
[M+K]+ 235.95268 135.6
[M+H-H2O]+ 179.98678 130.9
[M+HCOO]- 241.98772 152.1
[M+CH3COO]- 256.00337 170.7
[M+Na-2H]- 217.96419 140.5
[M]+ 196.98897 133.2
[M]- 196.99007 133.2
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.