CID 504612

Chembl299316

Structural Information

Molecular Formula

C₁₆H₁₄N₂O₅S

SMILES

C1=CC=C(C=C1)COC(=O)N[C@@H](CO)C2=NC3=C(C(=O)O2)SC=C3

InChI

InChI=1S/C16H14N2O5S/c19-8-12(14-17-11-6-7-24-13(11)15(20)23-14)18-16(21)22-9-10-4-2-1-3-5-10/h1-7,12,19H,8-9H2,(H,18,21)/t12-/m0/s1

InChIKey

TWTPBMRXUDCZSB-LBPRGKRZSA-N

Compound name

benzyl N-[(1S)-2-hydroxy-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: 346.06235 Da
Monoisotopic Mass: 1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	347.069626	175.7
[M+Na]+	369.051568	184.0
[M-H]-	345.055074	182.3
[M+NH4]+	364.096173	188.5
[M+K]+	385.025508	181.2
[M+H-H2O]+	329.059610	168.3
[M+HCOO]-	391.060551	193.3
[M+CH3COO]-	405.076201	206.1
[M+Na-2H]-	367.037016	179.3
[M]+	346.06180142	182.6
[M]-	346.06289858	182.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.