CID 5794

Piperonyl butoxide

Structural Information

Molecular Formula
C19H30O5
SMILES
CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2
InChI
InChI=1S/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3
InChIKey
FIPWRIJSWJWJAI-UHFFFAOYSA-N
Compound name
5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1,3-benzodioxole
Related CIDs

2D Structure

compound 2d structure
10
Annotation Hits

1119
References

63014
Patents

338.20932 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.21660 183.8
[M+Na]+ 361.19854 188.7
[M-H]- 337.20204 188.1
[M+NH4]+ 356.24314 197.7
[M+K]+ 377.17248 188.5
[M+H-H2O]+ 321.20658 176.8
[M+HCOO]- 383.20752 203.2
[M+CH3COO]- 397.22317 211.5
[M+Na-2H]- 359.18399 186.8
[M]+ 338.20877 194.4
[M]- 338.20987 194.4
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

No patent data available for this compound.