CID 93890

58743-75-2

Structural Information

Molecular Formula
C15H13N
SMILES
CCC1=CC=C(C=C1)C2=CC=C(C=C2)C#N
InChI
InChI=1S/C15H13N/c1-2-12-3-7-14(8-4-12)15-9-5-13(11-16)6-10-15/h3-10H,2H2,1H3
InChIKey
DLLIPJSMDJCZRF-UHFFFAOYSA-N
Compound name
4-(4-ethylphenyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

643
Patents

207.1048 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.11208 149.8
[M+Na]+ 230.09402 160.5
[M-H]- 206.09752 155.5
[M+NH4]+ 225.13862 166.9
[M+K]+ 246.06796 154.2
[M+H-H2O]+ 190.10206 136.5
[M+HCOO]- 252.10300 170.1
[M+CH3COO]- 266.11865 200.0
[M+Na-2H]- 228.07947 155.1
[M]+ 207.10425 144.8
[M]- 207.10535 144.8
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