CID 15225

Isovaleric acid, 4-piperidinocyclohexyl ester

Structural Information

Molecular Formula
C16H29NO2
SMILES
CC(C)CC(=O)OC1CCC(CC1)N2CCCCC2
InChI
InChI=1S/C16H29NO2/c1-13(2)12-16(18)19-15-8-6-14(7-9-15)17-10-4-3-5-11-17/h13-15H,3-12H2,1-2H3
InChIKey
IRYRSABDVVIVBD-UHFFFAOYSA-N
Compound name
(4-piperidin-1-ylcyclohexyl) 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.21982 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.227096 168.6
[M+Na]+ 290.209038 168.7
[M-H]- 266.212544 171.2
[M+NH4]+ 285.253643 182.7
[M+K]+ 306.182978 166.9
[M+H-H2O]+ 250.217080 160.0
[M+HCOO]- 312.218021 180.8
[M+CH3COO]- 326.233671 198.3
[M+Na-2H]- 288.194486 166.3
[M]+ 267.21927142 161.4
[M]- 267.22036858 161.4
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.