CID 1482

2,4,5-t methyl ester

Structural Information

Molecular Formula
C9H7Cl3O3
SMILES
COC(=O)COC1=CC(=C(C=C1Cl)Cl)Cl
InChI
InChI=1S/C9H7Cl3O3/c1-14-9(13)4-15-8-3-6(11)5(10)2-7(8)12/h2-3H,4H2,1H3
InChIKey
JUCNGUOYQGHBJC-UHFFFAOYSA-N
Compound name
methyl 2-(2,4,5-trichlorophenoxy)acetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

518
Patents

267.94608 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.953356 146.5
[M+Na]+ 290.935298 157.6
[M-H]- 266.938804 149.3
[M+NH4]+ 285.979903 164.9
[M+K]+ 306.909238 153.0
[M+H-H2O]+ 250.943340 143.8
[M+HCOO]- 312.944281 156.0
[M+CH3COO]- 326.959931 194.0
[M+Na-2H]- 288.920746 149.5
[M]+ 267.94553142 153.5
[M]- 267.94662858 153.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe