CID 5926462

1-hexen-3-one, 1-(1,3-benzodioxol-5-yl)-5-hydroxy-5-methyl-

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]+ 249.112136 156.0
[M+Na]+ 271.094078 162.8
[M-H]- 247.097584 160.2
[M+NH4]+ 266.138683 172.8
[M+K]+ 287.068018 162.1
[M+H-H2O]+ 231.102120 151.3
[M+HCOO]- 293.103061 173.4
[M+CH3COO]- 307.118711 190.0
[M+Na-2H]- 269.079526 161.7
[M]+ 248.10431142 158.7
[M]- 248.10540858 158.7
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.