CID 5743122

Chembl186245

Structural Information

Molecular Formula
C10H6N4O2S
SMILES
C1=CSC(=C1)C2=NC(=C3C(=N2)N=CN3)C(=O)O
InChI
InChI=1S/C10H6N4O2S/c15-10(16)7-6-9(12-4-11-6)14-8(13-7)5-2-1-3-17-5/h1-4H,(H,15,16)(H,11,12,13,14)
InChIKey
YBLJYBAPWGYUJP-UHFFFAOYSA-N
Compound name
2-thiophen-2-yl-7H-purine-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

246.02115 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.02843 150.0
[M+Na]+ 269.01037 162.4
[M-H]- 245.01387 152.2
[M+NH4]+ 264.05497 166.3
[M+K]+ 284.98431 157.6
[M+H-H2O]+ 229.01841 143.3
[M+HCOO]- 291.01935 165.4
[M+CH3COO]- 305.03500 162.5
[M+Na-2H]- 266.99582 152.1
[M]+ 246.02060 153.2
[M]- 246.02170 153.2
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.