CID 62580

Piperonyl isobutyrate

Structural Information

Molecular Formula
C12H14O4
SMILES
CC(C)C(=O)OCC1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C12H14O4/c1-8(2)12(13)14-6-9-3-4-10-11(5-9)16-7-15-10/h3-5,8H,6-7H2,1-2H3
InChIKey
RQULTIASPCVEFO-UHFFFAOYSA-N
Compound name
1,3-benzodioxol-5-ylmethyl 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

1
References

267
Patents

222.0892 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.096476 148.3
[M+Na]+ 245.078418 155.5
[M-H]- 221.081924 154.0
[M+NH4]+ 240.123023 166.8
[M+K]+ 261.052358 156.7
[M+H-H2O]+ 205.086460 143.1
[M+HCOO]- 267.087401 168.3
[M+CH3COO]- 281.103051 187.8
[M+Na-2H]- 243.063866 153.3
[M]+ 222.08865142 152.7
[M]- 222.08974858 152.7
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