CID 513092

4-[5-(4-chlorophenyl)-5-oxo-pentoxy]benzonitrile

Structural Information

Molecular Formula
C18H16ClNO2
SMILES
C1=CC(=CC=C1C#N)OCCCCC(=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C18H16ClNO2/c19-16-8-6-15(7-9-16)18(21)3-1-2-12-22-17-10-4-14(13-20)5-11-17/h4-11H,1-3,12H2
InChIKey
UDBIRAZTZWCLQH-UHFFFAOYSA-N
Compound name
4-[5-(4-chlorophenyl)-5-oxopentoxy]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.08694 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.09422 174.1
[M+Na]+ 336.07616 184.3
[M-H]- 312.07966 179.1
[M+NH4]+ 331.12076 187.8
[M+K]+ 352.05010 176.5
[M+H-H2O]+ 296.08420 160.5
[M+HCOO]- 358.08514 189.0
[M+CH3COO]- 372.10079 214.9
[M+Na-2H]- 334.06161 176.3
[M]+ 313.08639 173.3
[M]- 313.08749 173.3
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.