CID 171826

Trans-4'-cyano[1,1'-biphenyl]-4-yl 4-ethylcyclohexanecarboxylate

Structural Information

Molecular Formula
C22H23NO2
SMILES
CCC1CCC(CC1)C(=O)OC2=CC=C(C=C2)C3=CC=C(C=C3)C#N
InChI
InChI=1S/C22H23NO2/c1-2-16-3-9-20(10-4-16)22(24)25-21-13-11-19(12-14-21)18-7-5-17(15-23)6-8-18/h5-8,11-14,16,20H,2-4,9-10H2,1H3
InChIKey
OYZITXKNUGHHKV-UHFFFAOYSA-N
Compound name
[4-(4-cyanophenyl)phenyl] 4-ethylcyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

89
Patents

333.17288 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.180156 184.2
[M+Na]+ 356.162098 191.6
[M-H]- 332.165604 190.9
[M+NH4]+ 351.206703 195.8
[M+K]+ 372.136038 183.7
[M+H-H2O]+ 316.170140 168.9
[M+HCOO]- 378.171081 199.2
[M+CH3COO]- 392.186731 220.0
[M+Na-2H]- 354.147546 183.6
[M]+ 333.17233142 176.5
[M]- 333.17342858 176.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe