CID 477486

Chembl442199

Structural Information

Molecular Formula
C21H16N2O2S
SMILES
CC1=CSC2=C1C(=O)NC(=N2)CC3=CC=C(C=C3)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C21H16N2O2S/c1-13-12-26-21-18(13)20(25)22-17(23-21)11-14-7-9-16(10-8-14)19(24)15-5-3-2-4-6-15/h2-10,12H,11H2,1H3,(H,22,23,25)
InChIKey
CKYSQWCKEZHQOH-UHFFFAOYSA-N
Compound name
2-[(4-benzoylphenyl)methyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

360.09326 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.10054 184.5
[M+Na]+ 383.08248 195.5
[M-H]- 359.08598 192.6
[M+NH4]+ 378.12708 197.2
[M+K]+ 399.05642 187.4
[M+H-H2O]+ 343.09052 175.8
[M+HCOO]- 405.09146 200.6
[M+CH3COO]- 419.10711 195.3
[M+Na-2H]- 381.06793 185.5
[M]+ 360.09271 188.3
[M]- 360.09381 188.3
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

No patent data available for this compound.