CID 28596

(4-chlorophenoxy)acetic acid 3,3,5-trimethylcyclohexyl ester

Structural Information

Molecular Formula
C17H23ClO3
SMILES
CC1CC(CC(C1)(C)C)OC(=O)COC2=CC=C(C=C2)Cl
InChI
InChI=1S/C17H23ClO3/c1-12-8-15(10-17(2,3)9-12)21-16(19)11-20-14-6-4-13(18)5-7-14/h4-7,12,15H,8-11H2,1-3H3
InChIKey
NTTYCVOEHUDYOK-UHFFFAOYSA-N
Compound name
(3,3,5-trimethylcyclohexyl) 2-(4-chlorophenoxy)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.13358 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.14086 170.7
[M+Na]+ 333.12280 183.7
[M+NH4]+ 328.16740 180.3
[M+K]+ 349.09674 174.3
[M-H]- 309.12630 174.4
[M+Na-2H]- 331.10825 178.3
[M]+ 310.13303 174.1
[M]- 310.13413 174.1
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.