CID 3045126

58327-22-3

Structural Information

Molecular Formula
C20H29ClO3
SMILES
CCC(C)(C(=O)OC1CC(CC(C1)(C)C)C)OC2=CC=C(C=C2)Cl
InChI
InChI=1S/C20H29ClO3/c1-6-20(5,24-16-9-7-15(21)8-10-16)18(22)23-17-11-14(2)12-19(3,4)13-17/h7-10,14,17H,6,11-13H2,1-5H3
InChIKey
GVRSNUHSBDXMRV-UHFFFAOYSA-N
Compound name
(3,3,5-trimethylcyclohexyl) 2-(4-chlorophenoxy)-2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.1805 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.18778 183.2
[M+Na]+ 375.16972 189.1
[M-H]- 351.17322 189.2
[M+NH4]+ 370.21432 199.4
[M+K]+ 391.14366 185.2
[M+H-H2O]+ 335.17776 177.4
[M+HCOO]- 397.17870 195.1
[M+CH3COO]- 411.19435 213.5
[M+Na-2H]- 373.15517 183.8
[M]+ 352.17995 186.4
[M]- 352.18105 186.4
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.