CID 141877

3-(2-phenylethyl)benzonitrile

Structural Information

Molecular Formula
C15H13N
SMILES
C1=CC=C(C=C1)CCC2=CC(=CC=C2)C#N
InChI
InChI=1S/C15H13N/c16-12-15-8-4-7-14(11-15)10-9-13-5-2-1-3-6-13/h1-8,11H,9-10H2
InChIKey
YAGSUWLZZOQMMN-UHFFFAOYSA-N
Compound name
3-(2-phenylethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

13
Patents

207.1048 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.112076 150.1
[M+Na]+ 230.094018 160.0
[M-H]- 206.097524 155.3
[M+NH4]+ 225.138623 166.9
[M+K]+ 246.067958 153.5
[M+H-H2O]+ 190.102060 136.6
[M+HCOO]- 252.103001 170.4
[M+CH3COO]- 266.118651 161.5
[M+Na-2H]- 228.079466 156.1
[M]+ 207.10425142 144.7
[M]- 207.10534858 144.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe