CID 68213

Maclurin

Structural Information

Molecular Formula
C13H10O6
SMILES
C1=CC(=C(C=C1C(=O)C2=C(C=C(C=C2O)O)O)O)O
InChI
InChI=1S/C13H10O6/c14-7-4-10(17)12(11(18)5-7)13(19)6-1-2-8(15)9(16)3-6/h1-5,14-18H
InChIKey
XNWPXDGRBWJIES-UHFFFAOYSA-N
Compound name
(3,4-dihydroxyphenyl)-(2,4,6-trihydroxyphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

65
References

1196
Patents

262.04773 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.055006 153.8
[M+Na]+ 285.036948 162.4
[M-H]- 261.040454 155.3
[M+NH4]+ 280.081553 167.3
[M+K]+ 301.010888 158.6
[M+H-H2O]+ 245.044990 147.7
[M+HCOO]- 307.045931 171.1
[M+CH3COO]- 321.061581 186.6
[M+Na-2H]- 283.022396 155.4
[M]+ 262.04718142 152.6
[M]- 262.04827858 152.6
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

patents stripe