CID 5495630

Chembl49649

Structural Information

Molecular Formula
C16H15N3O3S
SMILES
C[C@@H](C1=NC2=C(C(=O)O1)SC=C2)NC(=O)NCC3=CC=CC=C3
InChI
InChI=1S/C16H15N3O3S/c1-10(14-19-12-7-8-23-13(12)15(20)22-14)18-16(21)17-9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3,(H2,17,18,21)/t10-/m0/s1
InChIKey
UJHAKCBAIXHYLR-JTQLQIEISA-N
Compound name
1-benzyl-3-[(1S)-1-(4-oxothieno[3,2-d][1,3]oxazin-2-yl)ethyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.0834 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.090676 173.7
[M+Na]+ 352.072618 182.1
[M-H]- 328.076124 181.6
[M+NH4]+ 347.117223 187.8
[M+K]+ 368.046558 178.7
[M+H-H2O]+ 312.080660 165.9
[M+HCOO]- 374.081601 193.3
[M+CH3COO]- 388.097251 185.3
[M+Na-2H]- 350.058066 178.0
[M]+ 329.08285142 178.9
[M]- 329.08394858 178.9
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.