CID 477478

Chembl106921

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

376.08817 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.09545 188.1
[M+Na]+ 399.07739 198.7
[M-H]- 375.08089 199.5
[M+NH4]+ 394.12199 200.6
[M+K]+ 415.05133 193.4
[M+H-H2O]+ 359.08543 179.5
[M+HCOO]- 421.08637 207.4
[M+CH3COO]- 435.10202 199.7
[M+Na-2H]- 397.06284 190.8
[M]+ 376.08762 194.4
[M]- 376.08872 194.4
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.