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
2
Annotation Hits

0
References

72
Patents

271.15723 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.164506 165.0
[M+Na]+ 294.146448 172.1
[M-H]- 270.149954 169.7
[M+NH4]+ 289.191053 179.4
[M+K]+ 310.120388 166.8
[M+H-H2O]+ 254.154490 151.2
[M+HCOO]- 316.155431 180.6
[M+CH3COO]- 330.171081 209.3
[M+Na-2H]- 292.131896 165.8
[M]+ 271.15668142 158.1
[M]- 271.15777858 158.1
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