CID 104173

52364-73-5

Structural Information

Molecular Formula
C21H25NO
SMILES
CCCCCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C#N
InChI
InChI=1S/C21H25NO/c1-2-3-4-5-6-7-16-23-21-14-12-20(13-15-21)19-10-8-18(17-22)9-11-19/h8-15H,2-7,16H2,1H3
InChIKey
GPGGNNIMKOVSAG-UHFFFAOYSA-N
Compound name
4-(4-octoxyphenyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

7
References

976
Patents

307.1936 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.20088 176.4
[M+Na]+ 330.18282 184.6
[M-H]- 306.18632 180.9
[M+NH4]+ 325.22742 189.7
[M+K]+ 346.15676 177.5
[M+H-H2O]+ 290.19086 161.7
[M+HCOO]- 352.19180 195.1
[M+CH3COO]- 366.20745 217.8
[M+Na-2H]- 328.16827 178.8
[M]+ 307.19305 174.5
[M]- 307.19415 174.5
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