CID 723864

2,6-dimethylphenyl [(4-chloro-3,5-dimethylphenyl)oxy]acetate

Structural Information

Molecular Formula
C18H19ClO3
SMILES
CC1=C(C(=CC=C1)C)OC(=O)COC2=CC(=C(C(=C2)C)Cl)C
InChI
InChI=1S/C18H19ClO3/c1-11-6-5-7-12(2)18(11)22-16(20)10-21-15-8-13(3)17(19)14(4)9-15/h5-9H,10H2,1-4H3
InChIKey
LMVIVOWDCOTMPS-UHFFFAOYSA-N
Compound name
(2,6-dimethylphenyl) 2-(4-chloro-3,5-dimethylphenoxy)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.10226 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.10954 170.9
[M+Na]+ 341.09148 181.1
[M-H]- 317.09498 178.4
[M+NH4]+ 336.13608 187.1
[M+K]+ 357.06542 176.4
[M+H-H2O]+ 301.09952 164.3
[M+HCOO]- 363.10046 189.3
[M+CH3COO]- 377.11611 209.0
[M+Na-2H]- 339.07693 171.8
[M]+ 318.10171 178.6
[M]- 318.10281 178.6
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.