CID 3042965

Jpb 68

Structural Information

Molecular Formula
C14H11NO3S
SMILES
C1=CSC(=C1)CCC(=O)C2=CC3=C(C=C2)NC(=O)O3
InChI
InChI=1S/C14H11NO3S/c16-12(6-4-10-2-1-7-19-10)9-3-5-11-13(8-9)18-14(17)15-11/h1-3,5,7-8H,4,6H2,(H,15,17)
InChIKey
DASFMMDZCJSKGW-UHFFFAOYSA-N
Compound name
6-(3-thiophen-2-ylpropanoyl)-3H-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.04596 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.05324 159.4
[M+Na]+ 296.03518 170.7
[M-H]- 272.03868 166.9
[M+NH4]+ 291.07978 178.0
[M+K]+ 312.00912 167.1
[M+H-H2O]+ 256.04322 154.3
[M+HCOO]- 318.04416 178.4
[M+CH3COO]- 332.05981 173.0
[M+Na-2H]- 294.02063 161.0
[M]+ 273.04541 165.5
[M]- 273.04651 165.5
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.