CID 580467

Cyclohexanecarboxylic acid, 4-propyl-, 4-butoxy-2,3-dicyanophenyl ester

Structural Information

Molecular Formula
C22H28N2O3
SMILES
CCCCOC1=C(C(=C(C=C1)OC(=O)C2CCC(CC2)CCC)C#N)C#N
InChI
InChI=1S/C22H28N2O3/c1-3-5-13-26-20-11-12-21(19(15-24)18(20)14-23)27-22(25)17-9-7-16(6-4-2)8-10-17/h11-12,16-17H,3-10,13H2,1-2H3
InChIKey
DDGSOQIGDXISGG-UHFFFAOYSA-N
Compound name
(4-butoxy-2,3-dicyanophenyl) 4-propylcyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

368.21 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.217276 185.9
[M+Na]+ 391.199218 193.8
[M-H]- 367.202724 190.0
[M+NH4]+ 386.243823 194.2
[M+K]+ 407.173158 187.7
[M+H-H2O]+ 351.207260 169.8
[M+HCOO]- 413.208201 194.7
[M+CH3COO]- 427.223851 238.6
[M+Na-2H]- 389.184666 182.9
[M]+ 368.20945142 179.0
[M]- 368.21054858 179.0
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