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
8
Annotation Hits

1110
References

61239
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 182.3
[M+Na]+ 361.19854 192.4
[M+NH4]+ 356.24314 188.7
[M+K]+ 377.17248 187.5
[M-H]- 337.20204 185.6
[M+Na-2H]- 359.18399 183.4
[M]+ 338.20877 184.6
[M]- 338.20987 184.6
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