CID 655202

3,5-dimethyl-4-oxo-3h,4h-thieno[2,3-d]pyrimidine-6-carboxylic acid

Structural Information

Molecular Formula
C9H8N2O3S
SMILES
CC1=C(SC2=C1C(=O)N(C=N2)C)C(=O)O
InChI
InChI=1S/C9H8N2O3S/c1-4-5-7(15-6(4)9(13)14)10-3-11(2)8(5)12/h3H,1-2H3,(H,13,14)
InChIKey
UXEKRAQXZUUDCB-UHFFFAOYSA-N
Compound name
3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

6
Patents

224.02556 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.03284 143.4
[M+Na]+ 247.01478 156.7
[M-H]- 223.01828 146.0
[M+NH4]+ 242.05938 162.7
[M+K]+ 262.98872 152.9
[M+H-H2O]+ 207.02282 138.0
[M+HCOO]- 269.02376 160.8
[M+CH3COO]- 283.03941 185.2
[M+Na-2H]- 245.00023 145.7
[M]+ 224.02501 149.8
[M]- 224.02611 149.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe