CID 106491

[1,1'-biphenyl]-4-carbonitrile, 4'-(trans-4-pentylcyclohexyl)-

Structural Information

Molecular Formula
C24H29N
SMILES
CCCCCC1CCC(CC1)C2=CC=C(C=C2)C3=CC=C(C=C3)C#N
InChI
InChI=1S/C24H29N/c1-2-3-4-5-19-6-10-21(11-7-19)23-14-16-24(17-15-23)22-12-8-20(18-25)9-13-22/h8-9,12-17,19,21H,2-7,10-11H2,1H3
InChIKey
QKEBUASRTJNJJS-UHFFFAOYSA-N
Compound name
4-[4-(4-pentylcyclohexyl)phenyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1140
Patents

331.23 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.23728 185.1
[M+Na]+ 354.21922 191.9
[M-H]- 330.22272 191.3
[M+NH4]+ 349.26382 197.0
[M+K]+ 370.19316 182.4
[M+H-H2O]+ 314.22726 169.6
[M+HCOO]- 376.22820 199.9
[M+CH3COO]- 390.24385 192.8
[M+Na-2H]- 352.20467 184.7
[M]+ 331.22945 176.7
[M]- 331.23055 176.7
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