CID 566287

5chcaa4odcp

Structural Information

Molecular Formula
C24H32N2O3
SMILES
CCCCCC1CCC(CC1)C(=O)OC2=C(C(=C(C=C2)OCCCC)C#N)C#N
InChI
InChI=1S/C24H32N2O3/c1-3-5-7-8-18-9-11-19(12-10-18)24(27)29-23-14-13-22(28-15-6-4-2)20(16-25)21(23)17-26/h13-14,18-19H,3-12,15H2,1-2H3
InChIKey
FPNKCALAUFATJN-UHFFFAOYSA-N
Compound name
(4-butoxy-2,3-dicyanophenyl) 4-pentylcyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

396.2413 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.24858 191.0
[M+Na]+ 419.23052 198.3
[M-H]- 395.23402 194.9
[M+NH4]+ 414.27512 198.5
[M+K]+ 435.20446 191.9
[M+H-H2O]+ 379.23856 174.6
[M+HCOO]- 441.23950 199.3
[M+CH3COO]- 455.25515 242.4
[M+Na-2H]- 417.21597 187.4
[M]+ 396.24075 184.5
[M]- 396.24185 184.5
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

No patent data available for this compound.