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]+ 274.053236 159.4
[M+Na]+ 296.035178 170.7
[M-H]- 272.038684 166.9
[M+NH4]+ 291.079783 178.0
[M+K]+ 312.009118 167.1
[M+H-H2O]+ 256.043220 154.3
[M+HCOO]- 318.044161 178.4
[M+CH3COO]- 332.059811 173.0
[M+Na-2H]- 294.020626 161.0
[M]+ 273.04541142 165.5
[M]- 273.04650858 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.