CID 112842

62439-33-2

Structural Information

Molecular Formula
C17H21NO2
SMILES
CCCC1CCC(CC1)C(=O)OC2=CC=C(C=C2)C#N
InChI
InChI=1S/C17H21NO2/c1-2-3-13-4-8-15(9-5-13)17(19)20-16-10-6-14(12-18)7-11-16/h6-7,10-11,13,15H,2-5,8-9H2,1H3
InChIKey
LXVTVIQMKOLVSY-UHFFFAOYSA-N
Compound name
(4-cyanophenyl) 4-propylcyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

66
Patents

271.15723 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.16451 166.5
[M+Na]+ 294.14645 177.7
[M+NH4]+ 289.19105 171.0
[M+K]+ 310.12039 167.3
[M-H]- 270.14995 162.7
[M+Na-2H]- 292.13190 169.8
[M]+ 271.15668 166.1
[M]- 271.15778 166.1
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