CID 504615

Chembl45791

Structural Information

Molecular Formula
C18H18N2O4S
SMILES
CC(C)[C@@H](C1=NC2=C(C(=O)O1)SC=C2)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C18H18N2O4S/c1-11(2)14(16-19-13-8-9-25-15(13)17(21)24-16)20-18(22)23-10-12-6-4-3-5-7-12/h3-9,11,14H,10H2,1-2H3,(H,20,22)/t14-/m0/s1
InChIKey
FUQPSKOYLOJFMA-AWEZNQCLSA-N
Compound name
benzyl N-[(1S)-2-methyl-1-(4-oxothieno[3,2-d][1,3]oxazin-2-yl)propyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.09872 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.10600 182.9
[M+Na]+ 381.08794 190.7
[M-H]- 357.09144 190.6
[M+NH4]+ 376.13254 195.9
[M+K]+ 397.06188 188.2
[M+H-H2O]+ 341.09598 175.1
[M+HCOO]- 403.09692 200.0
[M+CH3COO]- 417.11257 212.9
[M+Na-2H]- 379.07339 184.5
[M]+ 358.09817 190.3
[M]- 358.09927 190.3
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.