CID 3045021

2,3-dihydroxypropyl bis(4-chlorophenoxy)acetate

Structural Information

Molecular Formula
C17H16Cl2O6
SMILES
C1=CC(=CC=C1OC(C(=O)OCC(CO)O)OC2=CC=C(C=C2)Cl)Cl
InChI
InChI=1S/C17H16Cl2O6/c18-11-1-5-14(6-2-11)24-17(16(22)23-10-13(21)9-20)25-15-7-3-12(19)4-8-15/h1-8,13,17,20-21H,9-10H2
InChIKey
GZNLGQYIKIEVTD-UHFFFAOYSA-N
Compound name
2,3-dihydroxypropyl 2,2-bis(4-chlorophenoxy)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.03238 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.03966 177.8
[M+Na]+ 409.02160 184.2
[M-H]- 385.02510 181.3
[M+NH4]+ 404.06620 189.1
[M+K]+ 424.99554 179.9
[M+H-H2O]+ 369.02964 172.0
[M+HCOO]- 431.03058 187.5
[M+CH3COO]- 445.04623 209.9
[M+Na-2H]- 407.00705 178.1
[M]+ 386.03183 184.9
[M]- 386.03293 184.9
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.