CID 477473

Chembl108055

Structural Information

Molecular Formula
C22H17NO4S
SMILES
CC1=CSC2=C1C(=O)OC(=N2)CC3=CC=C(C=C3)C(=O)C4=CC=CC(=C4)CO
InChI
InChI=1S/C22H17NO4S/c1-13-12-28-21-19(13)22(26)27-18(23-21)10-14-5-7-16(8-6-14)20(25)17-4-2-3-15(9-17)11-24/h2-9,12,24H,10-11H2,1H3
InChIKey
FCTAOWVGRKYJHX-UHFFFAOYSA-N
Compound name
2-[[4-[3-(hydroxymethyl)benzoyl]phenyl]methyl]-5-methylthieno[2,3-d][1,3]oxazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

391.08783 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.09511 191.8
[M+Na]+ 414.07705 202.8
[M-H]- 390.08055 202.2
[M+NH4]+ 409.12165 203.4
[M+K]+ 430.05099 197.5
[M+H-H2O]+ 374.08509 183.7
[M+HCOO]- 436.08603 208.4
[M+CH3COO]- 450.10168 203.0
[M+Na-2H]- 412.06250 192.4
[M]+ 391.08728 199.3
[M]- 391.08838 199.3
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