CID 504620

Chembl49248

Structural Information

Molecular Formula
C15H13N3O3S
SMILES
C[C@@H](C1=NC2=C(C(=O)O1)SC=C2)NC(=O)NC3=CC=CC=C3
InChI
InChI=1S/C15H13N3O3S/c1-9(16-15(20)17-10-5-3-2-4-6-10)13-18-11-7-8-22-12(11)14(19)21-13/h2-9H,1H3,(H2,16,17,20)/t9-/m0/s1
InChIKey
SFQSVUVTZYBGNC-VIFPVBQESA-N
Compound name
1-[(1S)-1-(4-oxothieno[3,2-d][1,3]oxazin-2-yl)ethyl]-3-phenylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.06775 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.07503 169.2
[M+Na]+ 338.05697 178.2
[M-H]- 314.06047 177.3
[M+NH4]+ 333.10157 183.9
[M+K]+ 354.03091 174.9
[M+H-H2O]+ 298.06501 161.6
[M+HCOO]- 360.06595 189.2
[M+CH3COO]- 374.08160 181.3
[M+Na-2H]- 336.04242 174.0
[M]+ 315.06720 174.1
[M]- 315.06830 174.1
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.