CID 203645

Brn 1899529

Structural Information

Molecular Formula
C33H35Cl3O9
SMILES
CC(C)(C(=O)OCC(COC(=O)C(C)(C)OC1=CC=C(C=C1)Cl)OC(=O)C(C)(C)OC2=CC=C(C=C2)Cl)OC3=CC=C(C=C3)Cl
InChI
InChI=1S/C33H35Cl3O9/c1-31(2,43-24-13-7-21(34)8-14-24)28(37)40-19-27(42-30(39)33(5,6)45-26-17-11-23(36)12-18-26)20-41-29(38)32(3,4)44-25-15-9-22(35)10-16-25/h7-18,27H,19-20H2,1-6H3
InChIKey
QEJHOYOUOUQLAW-UHFFFAOYSA-N
Compound name
2,3-bis[[2-(4-chlorophenoxy)-2-methylpropanoyl]oxy]propyl 2-(4-chlorophenoxy)-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

680.13464 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.14192 241.3
[M+Na]+ 703.12386 244.0
[M-H]- 679.12736 249.2
[M+NH4]+ 698.16846 242.3
[M+K]+ 719.09780 243.1
[M+H-H2O]+ 663.13190 233.4
[M+HCOO]- 725.13284 240.6
[M+CH3COO]- 739.14849 264.6
[M+Na-2H]- 701.10931 240.7
[M]+ 680.13409 256.8
[M]- 680.13519 256.8
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.