CID 513088

4-(5-oxo-5-phenyl-pentoxy)benzonitrile

Structural Information

Molecular Formula
C18H17NO2
SMILES
C1=CC=C(C=C1)C(=O)CCCCOC2=CC=C(C=C2)C#N
InChI
InChI=1S/C18H17NO2/c19-14-15-9-11-17(12-10-15)21-13-5-4-8-18(20)16-6-2-1-3-7-16/h1-3,6-7,9-12H,4-5,8,13H2
InChIKey
PUFNVHSVBINVIC-UHFFFAOYSA-N
Compound name
4-(5-oxo-5-phenylpentoxy)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.12592 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.133196 168.8
[M+Na]+ 302.115138 177.2
[M-H]- 278.118644 173.5
[M+NH4]+ 297.159743 182.6
[M+K]+ 318.089078 171.2
[M+H-H2O]+ 262.123180 154.3
[M+HCOO]- 324.124121 187.8
[M+CH3COO]- 338.139771 210.6
[M+Na-2H]- 300.100586 172.0
[M]+ 279.12537142 165.6
[M]- 279.12646858 165.6
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.