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]+ 319.109536 170.9
[M+Na]+ 341.091478 181.1
[M-H]- 317.094984 178.4
[M+NH4]+ 336.136083 187.1
[M+K]+ 357.065418 176.4
[M+H-H2O]+ 301.099520 164.3
[M+HCOO]- 363.100461 189.3
[M+CH3COO]- 377.116111 209.0
[M+Na-2H]- 339.076926 171.8
[M]+ 318.10171142 178.6
[M]- 318.10280858 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.