CID 25232194

Chembl491876

Structural Information

Molecular Formula
C17H11NO3S
SMILES
C1=CC=C2C(=C1)C=C(C(=O)O2)CSC3=NC4=CC=CC=C4O3
InChI
InChI=1S/C17H11NO3S/c19-16-12(9-11-5-1-3-7-14(11)20-16)10-22-17-18-13-6-2-4-8-15(13)21-17/h1-9H,10H2
InChIKey
CGTMKKOQDLCFIM-UHFFFAOYSA-N
Compound name
3-(1,3-benzoxazol-2-ylsulfanylmethyl)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

309.04596 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.05324 166.2
[M+Na]+ 332.03518 179.3
[M-H]- 308.03868 176.4
[M+NH4]+ 327.07978 182.0
[M+K]+ 348.00912 176.0
[M+H-H2O]+ 292.04322 159.5
[M+HCOO]- 354.04416 184.7
[M+CH3COO]- 368.05981 180.0
[M+Na-2H]- 330.02063 173.1
[M]+ 309.04541 174.9
[M]- 309.04651 174.9
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.