CID 105664

2-tert-butylcyclohexyl ethyl carbonate

Structural Information

Molecular Formula
C13H24O3
SMILES
CCOC(=O)OC1CCCCC1C(C)(C)C
InChI
InChI=1S/C13H24O3/c1-5-15-12(14)16-11-9-7-6-8-10(11)13(2,3)4/h10-11H,5-9H2,1-4H3
InChIKey
ZHWLEUGSDGROJS-UHFFFAOYSA-N
Compound name
(2-tert-butylcyclohexyl) ethyl carbonate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2748
Patents

228.17255 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.17983 155.2
[M+Na]+ 251.16177 159.5
[M-H]- 227.16527 157.9
[M+NH4]+ 246.20637 173.6
[M+K]+ 267.13571 159.2
[M+H-H2O]+ 211.16981 149.8
[M+HCOO]- 273.17075 172.5
[M+CH3COO]- 287.18640 190.0
[M+Na-2H]- 249.14722 157.4
[M]+ 228.17200 155.1
[M]- 228.17310 155.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe