CID 14638933

1,3-dimethyl-2,4-dioxo-1h,2h,3h,4h-thieno[2,3-d]pyrimidine-6-carboxylic acid

Structural Information

Molecular Formula
C9H8N2O4S
SMILES
CN1C2=C(C=C(S2)C(=O)O)C(=O)N(C1=O)C
InChI
InChI=1S/C9H8N2O4S/c1-10-6(12)4-3-5(8(13)14)16-7(4)11(2)9(10)15/h3H,1-2H3,(H,13,14)
InChIKey
YSGDONMZXJIIQA-UHFFFAOYSA-N
Compound name
1,3-dimethyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

240.02048 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.02776 145.6
[M+Na]+ 263.00970 159.7
[M-H]- 239.01320 148.6
[M+NH4]+ 258.05430 164.4
[M+K]+ 278.98364 155.9
[M+H-H2O]+ 223.01774 140.4
[M+HCOO]- 285.01868 163.2
[M+CH3COO]- 299.03433 188.0
[M+Na-2H]- 260.99515 147.5
[M]+ 240.01993 153.1
[M]- 240.02103 153.1
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

patents stripe