CID 203459

Brn 1899462

Structural Information

Molecular Formula
C36H41Cl3O9
SMILES
CCC(COC(=O)C(C)(C)OC1=CC=C(C=C1)Cl)(COC(=O)C(C)(C)OC2=CC=C(C=C2)Cl)COC(=O)C(C)(C)OC3=CC=C(C=C3)Cl
InChI
InChI=1S/C36H41Cl3O9/c1-8-36(21-43-30(40)33(2,3)46-27-15-9-24(37)10-16-27,22-44-31(41)34(4,5)47-28-17-11-25(38)12-18-28)23-45-32(42)35(6,7)48-29-19-13-26(39)14-20-29/h9-20H,8,21-23H2,1-7H3
InChIKey
XJBUPKZHSDIISJ-UHFFFAOYSA-N
Compound name
2,2-bis[[2-(4-chlorophenoxy)-2-methylpropanoyl]oxymethyl]butyl 2-(4-chlorophenoxy)-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

722.18164 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.18892 253.8
[M+Na]+ 745.17086 255.7
[M-H]- 721.17436 261.4
[M+NH4]+ 740.21546 253.3
[M+K]+ 761.14480 254.6
[M+H-H2O]+ 705.17890 245.3
[M+HCOO]- 767.17984 251.4
[M+CH3COO]- 781.19549 271.8
[M+Na-2H]- 743.15631 254.5
[M]+ 722.18109 270.0
[M]- 722.18219 270.0
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.