CID 15997

2,4-d-3-butoxypropyl

Structural Information

Molecular Formula
C15H20Cl2O4
SMILES
CCCCOCCCOC(=O)COC1=C(C=C(C=C1)Cl)Cl
InChI
InChI=1S/C15H20Cl2O4/c1-2-3-7-19-8-4-9-20-15(18)11-21-14-6-5-12(16)10-13(14)17/h5-6,10H,2-4,7-9,11H2,1H3
InChIKey
KZWPFFFDRDASOU-UHFFFAOYSA-N
Compound name
3-butoxypropyl 2-(2,4-dichlorophenoxy)acetate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

0
References

999
Patents

334.07385 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.081126 172.0
[M+Na]+ 357.063068 179.8
[M-H]- 333.066574 174.6
[M+NH4]+ 352.107673 187.6
[M+K]+ 373.037008 175.1
[M+H-H2O]+ 317.071110 166.8
[M+HCOO]- 379.072051 185.2
[M+CH3COO]- 393.087701 207.0
[M+Na-2H]- 355.048516 173.5
[M]+ 334.07330142 182.4
[M]- 334.07439858 182.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe