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

25
Patents

185.96545 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.97273 130.1
[M+Na]+ 208.95467 144.2
[M-H]- 184.95817 132.4
[M+NH4]+ 203.99927 151.7
[M+K]+ 224.92861 138.7
[M+H-H2O]+ 168.96271 125.5
[M+HCOO]- 230.96365 144.4
[M+CH3COO]- 244.97930 144.9
[M+Na-2H]- 206.94012 135.7
[M]+ 185.96490 134.9
[M]- 185.96600 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