CID 19902784

Schembl9640908

Structural Information

Molecular Formula
C17H14N2
SMILES
C1=CC(=CC=C1CCCC2=CC=C(C=C2)C#N)C#N
InChI
InChI=1S/C17H14N2/c18-12-16-8-4-14(5-9-16)2-1-3-15-6-10-17(13-19)11-7-15/h4-11H,1-3H2
InChIKey
WHOHOGUGUORXFY-UHFFFAOYSA-N
Compound name
4-[3-(4-cyanophenyl)propyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

246.11569 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.122966 169.4
[M+Na]+ 269.104908 179.7
[M-H]- 245.108414 173.7
[M+NH4]+ 264.149513 180.6
[M+K]+ 285.078848 172.3
[M+H-H2O]+ 229.112950 153.3
[M+HCOO]- 291.113891 181.7
[M+CH3COO]- 305.129541 223.4
[M+Na-2H]- 267.090356 170.8
[M]+ 246.11514142 161.4
[M]- 246.11623858 161.4
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

patents stripe