CID 136548444

7-chloro-3h,4h-thieno[3,4-d]pyrimidin-4-one

Structural Information

Molecular Formula
C6H3ClN2OS
SMILES
C1=C2C(=C(S1)Cl)N=CNC2=O
InChI
InChI=1S/C6H3ClN2OS/c7-5-4-3(1-11-5)6(10)9-2-8-4/h1-2H,(H,8,9,10)
InChIKey
UHDYMZZBGLUPME-UHFFFAOYSA-N
Compound name
7-chloro-3H-thieno[3,4-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

185.96545 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.972726 130.1
[M+Na]+ 208.954668 144.2
[M-H]- 184.958174 132.4
[M+NH4]+ 203.999273 151.7
[M+K]+ 224.928608 138.7
[M+H-H2O]+ 168.962710 125.5
[M+HCOO]- 230.963651 144.4
[M+CH3COO]- 244.979301 144.9
[M+Na-2H]- 206.940116 135.7
[M]+ 185.96490142 134.9
[M]- 185.96599858 134.9
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

patents stripe