CID 6444507

2419-68-3

Structural Information

Molecular Formula
C14H16O3
SMILES
CC(C)(C)C(=O)/C=C/C1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C14H16O3/c1-14(2,3)13(15)7-5-10-4-6-11-12(8-10)17-9-16-11/h4-8H,9H2,1-3H3/b7-5+
InChIKey
LXFNQCGNCFRKRR-FNORWQNLSA-N
Compound name
(E)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

10
Patents

232.10994 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.117216 152.6
[M+Na]+ 255.099158 160.2
[M-H]- 231.102664 158.3
[M+NH4]+ 250.143763 171.0
[M+K]+ 271.073098 159.8
[M+H-H2O]+ 215.107200 148.0
[M+HCOO]- 277.108141 171.4
[M+CH3COO]- 291.123791 189.7
[M+Na-2H]- 253.084606 158.7
[M]+ 232.10939142 155.7
[M]- 232.11048858 155.7
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