CID 3042958

Jpb 61

Structural Information

Molecular Formula
C16H13NO3
SMILES
C1=CC=C(C=C1)CCC(=O)C2=CC3=C(C=C2)NC(=O)O3
InChI
InChI=1S/C16H13NO3/c18-14(9-6-11-4-2-1-3-5-11)12-7-8-13-15(10-12)20-16(19)17-13/h1-5,7-8,10H,6,9H2,(H,17,19)
InChIKey
DGIVGQDXUNLVHM-UHFFFAOYSA-N
Compound name
6-(3-phenylpropanoyl)-3H-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.08954 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.096816 158.1
[M+Na]+ 290.078758 167.8
[M-H]- 266.082264 164.5
[M+NH4]+ 285.123363 173.9
[M+K]+ 306.052698 163.6
[M+H-H2O]+ 250.086800 150.6
[M+HCOO]- 312.087741 180.0
[M+CH3COO]- 326.103391 170.8
[M+Na-2H]- 288.064206 164.0
[M]+ 267.08899142 161.1
[M]- 267.09008858 161.1
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.