CID 21115522

Kbbvodirncbsrc-uhfffaoysa-n

Structural Information

Molecular Formula
C16H16O4
SMILES
COC1=CC=C(C=C1)C(=O)CC(=O)C2(CC=CC=C2)O
InChI
InChI=1S/C16H16O4/c1-20-13-7-5-12(6-8-13)14(17)11-15(18)16(19)9-3-2-4-10-16/h2-9,19H,10-11H2,1H3
InChIKey
KBBVODIRNCBSRC-UHFFFAOYSA-N
Compound name
1-(1-hydroxycyclohexa-2,4-dien-1-yl)-3-(4-methoxyphenyl)propane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.10486 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.112136 161.7
[M+Na]+ 295.094078 167.6
[M-H]- 271.097584 166.9
[M+NH4]+ 290.138683 178.6
[M+K]+ 311.068018 165.1
[M+H-H2O]+ 255.102120 154.8
[M+HCOO]- 317.103061 181.7
[M+CH3COO]- 331.118711 194.8
[M+Na-2H]- 293.079526 165.3
[M]+ 272.10431142 162.1
[M]- 272.10540858 162.1
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.