CID 145944478

Chebi:146020

Structural Information

Molecular Formula
C14H14O5
SMILES
CC(=O)CC1=CC2=CC(=CC(=C2C(=C1O)O)O)OC
InChI
InChI=1S/C14H14O5/c1-7(15)3-9-4-8-5-10(19-2)6-11(16)12(8)14(18)13(9)17/h4-6,16-18H,3H2,1-2H3
InChIKey
GPPDGBMAJNJLMU-UHFFFAOYSA-N
Compound name
1-(3,4,5-trihydroxy-7-methoxynaphthalen-2-yl)propan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.08414 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.09142 155.2
[M+Na]+ 285.07336 164.6
[M-H]- 261.07686 156.8
[M+NH4]+ 280.11796 171.7
[M+K]+ 301.04730 161.4
[M+H-H2O]+ 245.08140 149.7
[M+HCOO]- 307.08234 173.5
[M+CH3COO]- 321.09799 193.2
[M+Na-2H]- 283.05881 158.1
[M]+ 262.08359 158.1
[M]- 262.08469 158.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.