CID 2095458

2-{thieno[2,3-d]pyrimidin-4-ylsulfanyl}acetic acid

Structural Information

Molecular Formula
C8H6N2O2S2
SMILES
C1=CSC2=C1C(=NC=N2)SCC(=O)O
InChI
InChI=1S/C8H6N2O2S2/c11-6(12)3-14-8-5-1-2-13-7(5)9-4-10-8/h1-2,4H,3H2,(H,11,12)
InChIKey
DXFKYUFRYZVSAN-UHFFFAOYSA-N
Compound name
2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

225.98708 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.99436 141.9
[M+Na]+ 248.97630 153.5
[M-H]- 224.97980 143.5
[M+NH4]+ 244.02090 160.8
[M+K]+ 264.95024 148.8
[M+H-H2O]+ 208.98434 136.7
[M+HCOO]- 270.98528 154.0
[M+CH3COO]- 285.00093 154.8
[M+Na-2H]- 246.96175 144.9
[M]+ 225.98653 147.1
[M]- 225.98763 147.1
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