CID 5926462

Ai3-20892

Structural Information

Molecular Formula
C14H16O4
SMILES
CC(C)(CC(=O)/C=C/C1=CC2=C(C=C1)OCO2)O
InChI
InChI=1S/C14H16O4/c1-14(2,16)8-11(15)5-3-10-4-6-12-13(7-10)18-9-17-12/h3-7,16H,8-9H2,1-2H3/b5-3+
InChIKey
HOOKDNNZCZMJNW-HWKANZROSA-N
Compound name
(E)-1-(1,3-benzodioxol-5-yl)-5-hydroxy-5-methylhex-1-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.10486 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.11214 155.0
[M+Na]+ 271.09408 165.1
[M+NH4]+ 266.13868 161.6
[M+K]+ 287.06802 163.0
[M-H]- 247.09758 157.1
[M+Na-2H]- 269.07953 157.0
[M]+ 248.10431 156.9
[M]- 248.10541 156.9
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.