CID 3045125

58327-21-2

Structural Information

Molecular Formula
C20H29ClO3
SMILES
CC1CC(CC(C1)(C)C)OC(=O)C(C(C)C)OC2=CC=C(C=C2)Cl
InChI
InChI=1S/C20H29ClO3/c1-13(2)18(23-16-8-6-15(21)7-9-16)19(22)24-17-10-14(3)11-20(4,5)12-17/h6-9,13-14,17-18H,10-12H2,1-5H3
InChIKey
XAPVTZHHVLCGPK-UHFFFAOYSA-N
Compound name
(3,3,5-trimethylcyclohexyl) 2-(4-chlorophenoxy)-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.1805 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.18778 182.6
[M+Na]+ 375.16972 187.5
[M-H]- 351.17322 188.4
[M+NH4]+ 370.21432 198.6
[M+K]+ 391.14366 184.2
[M+H-H2O]+ 335.17776 176.7
[M+HCOO]- 397.17870 194.1
[M+CH3COO]- 411.19435 214.9
[M+Na-2H]- 373.15517 179.9
[M]+ 352.17995 185.1
[M]- 352.18105 185.1
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

No patent data available for this compound.