CID 205779

18593-68-5

Structural Information

Molecular Formula
C18H12N2OS
SMILES
C1=CC=C(C=C1)C2=CSC3=C2C(=O)NC(=N3)C4=CC=CC=C4
InChI
InChI=1S/C18H12N2OS/c21-17-15-14(12-7-3-1-4-8-12)11-22-18(15)20-16(19-17)13-9-5-2-6-10-13/h1-11H,(H,19,20,21)
InChIKey
KYFZKXVBGQKMHK-UHFFFAOYSA-N
Compound name
2,5-diphenyl-3H-thieno[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

304.06705 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.07433 167.7
[M+Na]+ 327.05627 179.9
[M-H]- 303.05977 176.0
[M+NH4]+ 322.10087 182.9
[M+K]+ 343.03021 171.8
[M+H-H2O]+ 287.06431 159.5
[M+HCOO]- 349.06525 185.8
[M+CH3COO]- 363.08090 180.0
[M+Na-2H]- 325.04172 171.9
[M]+ 304.06650 170.2
[M]- 304.06760 170.2
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