CID 33040

3-butoxypropyl 3-(2,4,5-trichlorophenoxy)propanoate

Structural Information

Molecular Formula
C16H21Cl3O4
SMILES
CCCCOCCCOC(=O)CCOC1=CC(=C(C=C1Cl)Cl)Cl
InChI
InChI=1S/C16H21Cl3O4/c1-2-3-6-21-7-4-8-23-16(20)5-9-22-15-11-13(18)12(17)10-14(15)19/h10-11H,2-9H2,1H3
InChIKey
UFYGEGSDUCLKNR-UHFFFAOYSA-N
Compound name
3-butoxypropyl 3-(2,4,5-trichlorophenoxy)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.05054 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.05782 180.4
[M+Na]+ 405.03976 188.6
[M-H]- 381.04326 182.1
[M+NH4]+ 400.08436 194.4
[M+K]+ 421.01370 182.9
[M+H-H2O]+ 365.04780 176.1
[M+HCOO]- 427.04874 188.0
[M+CH3COO]- 441.06439 215.6
[M+Na-2H]- 403.02521 179.9
[M]+ 382.04999 191.4
[M]- 382.05109 191.4
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