CID 170468

41122-71-8

Structural Information

Molecular Formula
C20H23N
SMILES
CCCCCCCC1=CC=C(C=C1)C2=CC=C(C=C2)C#N
InChI
InChI=1S/C20H23N/c1-2-3-4-5-6-7-17-8-12-19(13-9-17)20-14-10-18(16-21)11-15-20/h8-15H,2-7H2,1H3
InChIKey
ZGOWXOZNUNZPAV-UHFFFAOYSA-N
Compound name
4-(4-heptylphenyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

858
Patents

277.18304 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.19032 169.7
[M+Na]+ 300.17226 178.5
[M-H]- 276.17576 174.5
[M+NH4]+ 295.21686 184.2
[M+K]+ 316.14620 171.0
[M+H-H2O]+ 260.18030 155.4
[M+HCOO]- 322.18124 188.5
[M+CH3COO]- 336.19689 213.4
[M+Na-2H]- 298.15771 172.6
[M]+ 277.18249 166.2
[M]- 277.18359 166.2
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