CID 42719

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

Structural Information

Molecular Formula
C17H23ClO3
SMILES
CC1CC(CC(C1)(C)C)OC(=O)COC2=CC=CC=C2Cl
InChI
InChI=1S/C17H23ClO3/c1-12-8-13(10-17(2,3)9-12)21-16(19)11-20-15-7-5-4-6-14(15)18/h4-7,12-13H,8-11H2,1-3H3
InChIKey
BRRZMEIQFMYAAN-UHFFFAOYSA-N
Compound name
(3,3,5-trimethylcyclohexyl) 2-(2-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 170.6
[M+Na]+ 333.12280 177.4
[M-H]- 309.12630 176.8
[M+NH4]+ 328.16740 188.4
[M+K]+ 349.09674 173.6
[M+H-H2O]+ 293.13084 164.7
[M+HCOO]- 355.13178 185.1
[M+CH3COO]- 369.14743 204.2
[M+Na-2H]- 331.10825 171.7
[M]+ 310.13303 173.1
[M]- 310.13413 173.1
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.