CID 4962321

851116-06-8

Structural Information

Molecular Formula
C11H7ClN2O2S
SMILES
C1=COC(=C1)C2=CSC3=C2C(=O)NC(=N3)CCl
InChI
InChI=1S/C11H7ClN2O2S/c12-4-8-13-10(15)9-6(5-17-11(9)14-8)7-2-1-3-16-7/h1-3,5H,4H2,(H,13,14,15)
InChIKey
AJHFKTLABRFEBJ-UHFFFAOYSA-N
Compound name
2-(chloromethyl)-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.99167 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.998946 154.1
[M+Na]+ 288.980888 168.5
[M-H]- 264.984394 160.7
[M+NH4]+ 284.025493 173.0
[M+K]+ 304.954828 163.4
[M+H-H2O]+ 248.988930 149.1
[M+HCOO]- 310.989871 168.6
[M+CH3COO]- 325.005521 168.3
[M+Na-2H]- 286.966336 156.4
[M]+ 265.99112142 161.7
[M]- 265.99221858 161.7
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

No patent data available for this compound.