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]+ 273.11214 161.7
[M+Na]+ 295.09408 167.6
[M-H]- 271.09758 166.9
[M+NH4]+ 290.13868 178.6
[M+K]+ 311.06802 165.1
[M+H-H2O]+ 255.10212 154.8
[M+HCOO]- 317.10306 181.7
[M+CH3COO]- 331.11871 194.8
[M+Na-2H]- 293.07953 165.3
[M]+ 272.10431 162.1
[M]- 272.10541 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.