CID 175307

4-(4-ethylcyclohexyl)benzonitrile

Structural Information

Molecular Formula
C15H19N
SMILES
CCC1CCC(CC1)C2=CC=C(C=C2)C#N
InChI
InChI=1S/C15H19N/c1-2-12-3-7-14(8-4-12)15-9-5-13(11-16)6-10-15/h5-6,9-10,12,14H,2-4,7-8H2,1H3
InChIKey
BBHJTCADCKZYSO-UHFFFAOYSA-N
Compound name
4-(4-ethylcyclohexyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

551
Patents

213.15175 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.15903 150.5
[M+Na]+ 236.14097 158.6
[M-H]- 212.14447 155.5
[M+NH4]+ 231.18557 167.3
[M+K]+ 252.11491 152.7
[M+H-H2O]+ 196.14901 137.4
[M+HCOO]- 258.14995 167.1
[M+CH3COO]- 272.16560 200.9
[M+Na-2H]- 234.12642 153.5
[M]+ 213.15120 141.8
[M]- 213.15230 141.8
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