CID 477469

Chembl104662

Structural Information

Molecular Formula
C21H15NO3S
SMILES
CC1=CSC2=C1C(=O)OC(=N2)CC3=CC=C(C=C3)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C21H15NO3S/c1-13-12-26-20-18(13)21(24)25-17(22-20)11-14-7-9-16(10-8-14)19(23)15-5-3-2-4-6-15/h2-10,12H,11H2,1H3
InChIKey
YKXBRNSTEOUHDR-UHFFFAOYSA-N
Compound name
2-[(4-benzoylphenyl)methyl]-5-methylthieno[2,3-d][1,3]oxazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

361.07727 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.08455 184.3
[M+Na]+ 384.06649 195.9
[M-H]- 360.06999 195.9
[M+NH4]+ 379.11109 197.8
[M+K]+ 400.04043 190.7
[M+H-H2O]+ 344.07453 176.1
[M+HCOO]- 406.07547 202.7
[M+CH3COO]- 420.09112 196.6
[M+Na-2H]- 382.05194 186.2
[M]+ 361.07672 191.4
[M]- 361.07782 191.4
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.