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 156.0
[M+Na]+ 271.09408 162.8
[M-H]- 247.09758 160.2
[M+NH4]+ 266.13868 172.8
[M+K]+ 287.06802 162.1
[M+H-H2O]+ 231.10212 151.3
[M+HCOO]- 293.10306 173.4
[M+CH3COO]- 307.11871 190.0
[M+Na-2H]- 269.07953 161.7
[M]+ 248.10431 158.7
[M]- 248.10541 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.