CID 477474

Chembl107357

Structural Information

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

0
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

No patent data available for this compound.