CID 81376

3-methylbutyl 1-hydroxycyclohexaneacetate

Structural Information

Molecular Formula
C13H24O3
SMILES
CC(C)CCOC(=O)CC1(CCCCC1)O
InChI
InChI=1S/C13H24O3/c1-11(2)6-9-16-12(14)10-13(15)7-4-3-5-8-13/h11,15H,3-10H2,1-2H3
InChIKey
YPZJKRRAQSWQCI-UHFFFAOYSA-N
Compound name
3-methylbutyl 2-(1-hydroxycyclohexyl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.17255 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.17983 156.6
[M+Na]+ 251.16177 164.5
[M+NH4]+ 246.20637 164.9
[M+K]+ 267.13571 157.8
[M-H]- 227.16527 156.6
[M+Na-2H]- 249.14722 160.3
[M]+ 228.17200 157.5
[M]- 228.17310 157.5
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.