CID 3045118

58327-11-0

Structural Information

Molecular Formula
C18H25ClO3
SMILES
CC1CC(CC(C1)(C)C)OC(=O)C(C)OC2=CC=C(C=C2)Cl
InChI
InChI=1S/C18H25ClO3/c1-12-9-16(11-18(3,4)10-12)22-17(20)13(2)21-15-7-5-14(19)6-8-15/h5-8,12-13,16H,9-11H2,1-4H3
InChIKey
ZRQIJNNWPFPQCF-UHFFFAOYSA-N
Compound name
(3,3,5-trimethylcyclohexyl) 2-(4-chlorophenoxy)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.14923 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.15651 174.4
[M+Na]+ 347.13845 180.5
[M-H]- 323.14195 180.5
[M+NH4]+ 342.18305 191.6
[M+K]+ 363.11239 177.0
[M+H-H2O]+ 307.14649 168.6
[M+HCOO]- 369.14743 187.6
[M+CH3COO]- 383.16308 208.0
[M+Na-2H]- 345.12390 173.9
[M]+ 324.14868 176.8
[M]- 324.14978 176.8
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.