CID 3042964

Jpb 67

Structural Information

Molecular Formula
C18H17NO3
SMILES
C1=CC=C(C=C1)CCCCC(=O)C2=CC3=C(C=C2)NC(=O)O3
InChI
InChI=1S/C18H17NO3/c20-16(9-5-4-8-13-6-2-1-3-7-13)14-10-11-15-17(12-14)22-18(21)19-15/h1-3,6-7,10-12H,4-5,8-9H2,(H,19,21)
InChIKey
SZMVFOUTZQQOLU-UHFFFAOYSA-N
Compound name
6-(5-phenylpentanoyl)-3H-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.12085 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.128126 167.5
[M+Na]+ 318.110068 176.3
[M-H]- 294.113574 173.5
[M+NH4]+ 313.154673 182.1
[M+K]+ 334.084008 171.7
[M+H-H2O]+ 278.118110 159.6
[M+HCOO]- 340.119051 188.8
[M+CH3COO]- 354.134701 199.3
[M+Na-2H]- 316.095516 172.3
[M]+ 295.12030142 171.2
[M]- 295.12139858 171.2
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.