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]+ 266.99895 154.1
[M+Na]+ 288.98089 168.5
[M-H]- 264.98439 160.7
[M+NH4]+ 284.02549 173.0
[M+K]+ 304.95483 163.4
[M+H-H2O]+ 248.98893 149.1
[M+HCOO]- 310.98987 168.6
[M+CH3COO]- 325.00552 168.3
[M+Na-2H]- 286.96634 156.4
[M]+ 265.99112 161.7
[M]- 265.99222 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.