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

1
References

11
Patents

232.10994 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.11722 151.7
[M+Na]+ 255.09916 162.9
[M+NH4]+ 250.14376 159.3
[M+K]+ 271.07310 159.9
[M-H]- 231.10266 154.8
[M+Na-2H]- 253.08461 154.8
[M]+ 232.10939 154.1
[M]- 232.11049 154.1
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