CID 3792097

2-{4-oxo-3h,4h-thieno[2,3-d]pyrimidin-3-yl}acetic acid

Structural Information

Molecular Formula
C8H6N2O3S
SMILES
C1=CSC2=C1C(=O)N(C=N2)CC(=O)O
InChI
InChI=1S/C8H6N2O3S/c11-6(12)3-10-4-9-7-5(8(10)13)1-2-14-7/h1-2,4H,3H2,(H,11,12)
InChIKey
SIOPYHPEAZBTOT-UHFFFAOYSA-N
Compound name
2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.00992 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.017196 139.3
[M+Na]+ 232.999138 151.4
[M-H]- 209.002644 141.4
[M+NH4]+ 228.043743 158.7
[M+K]+ 248.973078 147.9
[M+H-H2O]+ 193.007180 133.5
[M+HCOO]- 255.008121 157.2
[M+CH3COO]- 269.023771 179.7
[M+Na-2H]- 230.984586 143.5
[M]+ 210.00937142 144.6
[M]- 210.01046858 144.6
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