CID 135468292

6-phenyl-3h,4h-thieno[3,2-d]pyrimidin-4-one

Structural Information

Molecular Formula
C12H8N2OS
SMILES
C1=CC=C(C=C1)C2=CC3=C(S2)C(=O)NC=N3
InChI
InChI=1S/C12H8N2OS/c15-12-11-9(13-7-14-12)6-10(16-11)8-4-2-1-3-5-8/h1-7H,(H,13,14,15)
InChIKey
XSAILWORLBSSMS-UHFFFAOYSA-N
Compound name
6-phenyl-3H-thieno[3,2-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

19
Patents

228.03574 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.04302 145.5
[M+Na]+ 251.02496 158.1
[M-H]- 227.02846 150.8
[M+NH4]+ 246.06956 164.2
[M+K]+ 266.99890 151.9
[M+H-H2O]+ 211.03300 138.8
[M+HCOO]- 273.03394 164.2
[M+CH3COO]- 287.04959 159.2
[M+Na-2H]- 249.01041 151.1
[M]+ 228.03519 148.3
[M]- 228.03629 148.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe