CID 504610

Chembl45898

Structural Information

Molecular Formula
C15H12N2O4S
SMILES
C1=CC=C(C=C1)COC(=O)NCC2=NC3=C(C(=O)O2)SC=C3
InChI
InChI=1S/C15H12N2O4S/c18-14-13-11(6-7-22-13)17-12(21-14)8-16-15(19)20-9-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,16,19)
InChIKey
OCTCZVYZGXHKCP-UHFFFAOYSA-N
Compound name
benzyl N-[(4-oxothieno[3,2-d][1,3]oxazin-2-yl)methyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.0518 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.05908 168.4
[M+Na]+ 339.04102 178.4
[M-H]- 315.04452 176.5
[M+NH4]+ 334.08562 183.4
[M+K]+ 355.01496 175.3
[M+H-H2O]+ 299.04906 160.9
[M+HCOO]- 361.05000 188.7
[M+CH3COO]- 375.06565 181.0
[M+Na-2H]- 337.02647 173.6
[M]+ 316.05125 175.9
[M]- 316.05235 175.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.