CID 12700038

5chcaacch

Structural Information

Molecular Formula
C19H31NO2
SMILES
CCCCCC1CCC(CC1)C(=O)OC2CCC(CC2)C#N
InChI
InChI=1S/C19H31NO2/c1-2-3-4-5-15-6-10-17(11-7-15)19(21)22-18-12-8-16(14-20)9-13-18/h15-18H,2-13H2,1H3
InChIKey
VGPBGEONUAKJGI-UHFFFAOYSA-N
Compound name
(4-cyanocyclohexyl) 4-pentylcyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

305.23547 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.24275 173.3
[M+Na]+ 328.22469 177.1
[M-H]- 304.22819 177.0
[M+NH4]+ 323.26929 186.4
[M+K]+ 344.19863 171.7
[M+H-H2O]+ 288.23273 159.7
[M+HCOO]- 350.23367 184.6
[M+CH3COO]- 364.24932 215.8
[M+Na-2H]- 326.21014 171.1
[M]+ 305.23492 163.5
[M]- 305.23602 163.5
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

patents stripe