CID 62834

Caswell no. 320c

Structural Information

Molecular Formula
C17H24Cl2O3
SMILES
CCCCCCC(C)OC(=O)C(C)OC1=C(C=C(C=C1)Cl)Cl
InChI
InChI=1S/C17H24Cl2O3/c1-4-5-6-7-8-12(2)21-17(20)13(3)22-16-10-9-14(18)11-15(16)19/h9-13H,4-8H2,1-3H3
InChIKey
RQRUQMZZBOQUNB-UHFFFAOYSA-N
Compound name
octan-2-yl 2-(2,4-dichlorophenoxy)propanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

20
Patents

346.11026 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.11754 178.3
[M+Na]+ 369.09948 190.3
[M+NH4]+ 364.14408 185.1
[M+K]+ 385.07342 183.1
[M-H]- 345.10298 178.9
[M+Na-2H]- 367.08493 182.1
[M]+ 346.10971 180.7
[M]- 346.11081 180.7
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

patents stripe