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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.06963 175.7
[M+Na]+ 369.05157 184.0
[M-H]- 345.05507 182.3
[M+NH4]+ 364.09617 188.5
[M+K]+ 385.02551 181.2
[M+H-H2O]+ 329.05961 168.3
[M+HCOO]- 391.06055 193.3
[M+CH3COO]- 405.07620 206.1
[M+Na-2H]- 367.03702 179.3
[M]+ 346.06180 182.6
[M]- 346.06290 182.6
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.