CID 79542

4-tert-butylcyclohexyl isobutyrate

Structural Information

Molecular Formula
C14H26O2
SMILES
CC(C)C(=O)OC1CCC(CC1)C(C)(C)C
InChI
InChI=1S/C14H26O2/c1-10(2)13(15)16-12-8-6-11(7-9-12)14(3,4)5/h10-12H,6-9H2,1-5H3
InChIKey
RMCOAKZBTKDTCI-UHFFFAOYSA-N
Compound name
(4-tert-butylcyclohexyl) 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

226.19328 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.200556 155.8
[M+Na]+ 249.182498 159.4
[M-H]- 225.186004 158.4
[M+NH4]+ 244.227103 174.2
[M+K]+ 265.156438 158.9
[M+H-H2O]+ 209.190540 150.6
[M+HCOO]- 271.191481 171.6
[M+CH3COO]- 285.207131 192.6
[M+Na-2H]- 247.167946 156.2
[M]+ 226.19273142 154.1
[M]- 226.19382858 154.1
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