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]+ 280.13320 168.8
[M+Na]+ 302.11514 177.2
[M-H]- 278.11864 173.5
[M+NH4]+ 297.15974 182.6
[M+K]+ 318.08908 171.2
[M+H-H2O]+ 262.12318 154.3
[M+HCOO]- 324.12412 187.8
[M+CH3COO]- 338.13977 210.6
[M+Na-2H]- 300.10059 172.0
[M]+ 279.12537 165.6
[M]- 279.12647 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.