CID 3047347

Ml 1159

Structural Information

Molecular Formula
C29H28Cl2O8
SMILES
CC(C)(C(=O)OCCOC(=O)C1=CC=CC=C1OC(=O)C(C)(C)OC2=CC=C(C=C2)Cl)OC3=CC=C(C=C3)Cl
InChI
InChI=1S/C29H28Cl2O8/c1-28(2,38-21-13-9-19(30)10-14-21)26(33)36-18-17-35-25(32)23-7-5-6-8-24(23)37-27(34)29(3,4)39-22-15-11-20(31)12-16-22/h5-16H,17-18H2,1-4H3
InChIKey
XJYULVHYJHYBRU-UHFFFAOYSA-N
Compound name
2-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxyethyl 2-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

574.11615 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.12343 226.9
[M+Na]+ 597.10537 231.5
[M-H]- 573.10887 235.8
[M+NH4]+ 592.14997 231.5
[M+K]+ 613.07931 229.0
[M+H-H2O]+ 557.11341 218.0
[M+HCOO]- 619.11435 234.2
[M+CH3COO]- 633.13000 248.0
[M+Na-2H]- 595.09082 227.0
[M]+ 574.11560 240.1
[M]- 574.11670 240.1
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.