CID 16227068

877041-23-1

Structural Information

Molecular Formula
C12H9ClN2O2S
SMILES
CC(C1=NC2=C(C(=CS2)C3=CC=CO3)C(=O)N1)Cl
InChI
InChI=1S/C12H9ClN2O2S/c1-6(13)10-14-11(16)9-7(5-18-12(9)15-10)8-3-2-4-17-8/h2-6H,1H3,(H,14,15,16)
InChIKey
MDBVBMDFOMLSOS-UHFFFAOYSA-N
Compound name
2-(1-chloroethyl)-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

280.00732 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.01460 158.9
[M+Na]+ 302.99654 172.4
[M-H]- 279.00004 165.5
[M+NH4]+ 298.04114 177.1
[M+K]+ 318.97048 167.7
[M+H-H2O]+ 263.00458 153.9
[M+HCOO]- 325.00552 172.0
[M+CH3COO]- 339.02117 172.5
[M+Na-2H]- 300.98199 159.8
[M]+ 280.00677 166.3
[M]- 280.00787 166.3
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.