CID 477475

Chembl326888

Structural Information

Molecular Formula
C21H16N2O3S
SMILES
CC1=CSC2=C1C(=O)OC(=N2)CC3=CC=C(C=C3)C(=O)C4=CC(=CC=C4)N
InChI
InChI=1S/C21H16N2O3S/c1-12-11-27-20-18(12)21(25)26-17(23-20)9-13-5-7-14(8-6-13)19(24)15-3-2-4-16(22)10-15/h2-8,10-11H,9,22H2,1H3
InChIKey
LRYYINHQRCGQMC-UHFFFAOYSA-N
Compound name
2-[[4-(3-aminobenzoyl)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

376.08817 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.09545 188.9
[M+Na]+ 399.07739 200.3
[M-H]- 375.08089 200.2
[M+NH4]+ 394.12199 201.4
[M+K]+ 415.05133 194.7
[M+H-H2O]+ 359.08543 180.6
[M+HCOO]- 421.08637 207.5
[M+CH3COO]- 435.10202 200.6
[M+Na-2H]- 397.06284 190.0
[M]+ 376.08762 194.9
[M]- 376.08872 194.9
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.