CID 29005423

Methyl 3-(2,4,6-trichlorophenoxy)propanoate

Structural Information

Molecular Formula
C10H9Cl3O3
SMILES
COC(=O)CCOC1=C(C=C(C=C1Cl)Cl)Cl
InChI
InChI=1S/C10H9Cl3O3/c1-15-9(14)2-3-16-10-7(12)4-6(11)5-8(10)13/h4-5H,2-3H2,1H3
InChIKey
VTRRSSMDVBTBMK-UHFFFAOYSA-N
Compound name
methyl 3-(2,4,6-trichlorophenoxy)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.96173 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.96901 151.1
[M+Na]+ 304.95095 161.9
[M-H]- 280.95445 153.7
[M+NH4]+ 299.99555 169.0
[M+K]+ 320.92489 157.0
[M+H-H2O]+ 264.95899 148.2
[M+HCOO]- 326.95993 160.3
[M+CH3COO]- 340.97558 196.8
[M+Na-2H]- 302.93640 153.6
[M]+ 281.96118 158.5
[M]- 281.96228 158.5
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.