CID 141162

24973-49-7

Structural Information

Molecular Formula
C13H9N
SMILES
C1=CC=C(C=C1)C2=CC=CC=C2C#N
InChI
InChI=1S/C13H9N/c14-10-12-8-4-5-9-13(12)11-6-2-1-3-7-11/h1-9H
InChIKey
WLPATYNQCGVFFH-UHFFFAOYSA-N
Compound name
2-phenylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

42
References

9970
Patents

179.0735 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.080776 142.0
[M+Na]+ 202.062718 152.7
[M-H]- 178.066224 147.6
[M+NH4]+ 197.107323 159.9
[M+K]+ 218.036658 146.8
[M+H-H2O]+ 162.070760 128.9
[M+HCOO]- 224.071701 163.0
[M+CH3COO]- 238.087351 154.3
[M+Na-2H]- 200.048166 149.0
[M]+ 179.07295142 136.1
[M]- 179.07404858 136.1
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