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]+ 296.12813 167.5
[M+Na]+ 318.11007 176.3
[M-H]- 294.11357 173.5
[M+NH4]+ 313.15467 182.1
[M+K]+ 334.08401 171.7
[M+H-H2O]+ 278.11811 159.6
[M+HCOO]- 340.11905 188.8
[M+CH3COO]- 354.13470 199.3
[M+Na-2H]- 316.09552 172.3
[M]+ 295.12030 171.2
[M]- 295.12140 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.