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

62
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 165.0
[M+Na]+ 294.14645 172.1
[M-H]- 270.14995 169.7
[M+NH4]+ 289.19105 179.4
[M+K]+ 310.12039 166.8
[M+H-H2O]+ 254.15449 151.2
[M+HCOO]- 316.15543 180.6
[M+CH3COO]- 330.17108 209.3
[M+Na-2H]- 292.13190 165.8
[M]+ 271.15668 158.1
[M]- 271.15778 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