CID 104171

[1,1'-biphenyl]-4-carbonitrile, 4'-(pentyloxy)-

Structural Information

Molecular Formula
C18H19NO
SMILES
CCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C#N
InChI
InChI=1S/C18H19NO/c1-2-3-4-13-20-18-11-9-17(10-12-18)16-7-5-15(14-19)6-8-16/h5-12H,2-4,13H2,1H3
InChIKey
RDISTOCQRJJICR-UHFFFAOYSA-N
Compound name
4-(4-pentoxyphenyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

84
References

674
Patents

265.14667 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.153946 164.6
[M+Na]+ 288.135888 174.0
[M-H]- 264.139394 169.7
[M+NH4]+ 283.180493 179.4
[M+K]+ 304.109828 167.6
[M+H-H2O]+ 248.143930 150.4
[M+HCOO]- 310.144871 184.2
[M+CH3COO]- 324.160521 209.8
[M+Na-2H]- 286.121336 168.4
[M]+ 265.14612142 161.7
[M]- 265.14721858 161.7
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