CID 2608751

850021-26-0

Structural Information

Molecular Formula
C12H8N2O3S2
SMILES
C1=CSC(=C1)C2=CSC3=C2C(=O)N(C=N3)CC(=O)O
InChI
InChI=1S/C12H8N2O3S2/c15-9(16)4-14-6-13-11-10(12(14)17)7(5-19-11)8-2-1-3-18-8/h1-3,5-6H,4H2,(H,15,16)
InChIKey
MSLFKVXEVUPXNZ-UHFFFAOYSA-N
Compound name
2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

291.99762 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.00490 161.7
[M+Na]+ 314.98684 174.9
[M-H]- 290.99034 167.6
[M+NH4]+ 310.03144 180.0
[M+K]+ 330.96078 169.6
[M+H-H2O]+ 274.99488 157.0
[M+HCOO]- 336.99582 175.5
[M+CH3COO]- 351.01147 174.7
[M+Na-2H]- 312.97229 161.4
[M]+ 291.99707 168.7
[M]- 291.99817 168.7
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

No patent data available for this compound.