CID 16115141

Chembl223232

Structural Information

Molecular Formula
C16H18O4
SMILES
CC1=CC(=C(C(=C1)C2=CC(=CC(=C2O)CO)C)O)CO
InChI
InChI=1S/C16H18O4/c1-9-3-11(7-17)15(19)13(5-9)14-6-10(2)4-12(8-18)16(14)20/h3-6,17-20H,7-8H2,1-2H3
InChIKey
HFZBSXANKNBBFO-UHFFFAOYSA-N
Compound name
2-[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]-6-(hydroxymethyl)-4-methylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

274.1205 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.12778 162.3
[M+Na]+ 297.10972 171.5
[M-H]- 273.11322 165.1
[M+NH4]+ 292.15432 176.8
[M+K]+ 313.08366 166.5
[M+H-H2O]+ 257.11776 156.1
[M+HCOO]- 319.11870 180.7
[M+CH3COO]- 333.13435 194.0
[M+Na-2H]- 295.09517 163.2
[M]+ 274.11995 162.9
[M]- 274.12105 162.9
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.