CID 3022686

3-cyclohexylpropyl isovalerate

Structural Information

Molecular Formula
C14H26O2
SMILES
CC(C)CC(=O)OCCCC1CCCCC1
InChI
InChI=1S/C14H26O2/c1-12(2)11-14(15)16-10-6-9-13-7-4-3-5-8-13/h12-13H,3-11H2,1-2H3
InChIKey
UBRSOJDKMYAROK-UHFFFAOYSA-N
Compound name
3-cyclohexylpropyl 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.19328 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.200556 158.5
[M+Na]+ 249.182498 160.5
[M-H]- 225.186004 160.2
[M+NH4]+ 244.227103 176.3
[M+K]+ 265.156438 159.4
[M+H-H2O]+ 209.190540 152.1
[M+HCOO]- 271.191481 175.7
[M+CH3COO]- 285.207131 191.7
[M+Na-2H]- 247.167946 158.5
[M]+ 226.19273142 156.8
[M]- 226.19382858 156.8
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.