CID 5495629

Chembl49336

Structural Information

Molecular Formula
C16H14N2O4S
SMILES
C[C@@H](C1=NC2=C(C(=O)O1)SC=C2)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C16H14N2O4S/c1-10(14-18-12-7-8-23-13(12)15(19)22-14)17-16(20)21-9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3,(H,17,20)/t10-/m0/s1
InChIKey
RITZIOXCWRPEIQ-JTQLQIEISA-N
Compound name
benzyl N-[(1S)-1-(4-oxothieno[3,2-d][1,3]oxazin-2-yl)ethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.0674 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.07468 173.5
[M+Na]+ 353.05662 182.7
[M-H]- 329.06012 181.5
[M+NH4]+ 348.10122 187.8
[M+K]+ 369.03056 180.0
[M+H-H2O]+ 313.06466 166.0
[M+HCOO]- 375.06560 192.4
[M+CH3COO]- 389.08125 206.1
[M+Na-2H]- 351.04207 177.1
[M]+ 330.06685 180.8
[M]- 330.06795 180.8
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.