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]+ 330.09068 173.7
[M+Na]+ 352.07262 182.1
[M-H]- 328.07612 181.6
[M+NH4]+ 347.11722 187.8
[M+K]+ 368.04656 178.7
[M+H-H2O]+ 312.08066 165.9
[M+HCOO]- 374.08160 193.3
[M+CH3COO]- 388.09725 185.3
[M+Na-2H]- 350.05807 178.0
[M]+ 329.08285 178.9
[M]- 329.08395 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.