CID 16114893

Chembl376914

Structural Information

Molecular Formula
C14H14O4
SMILES
C1=CC(=C(C(=C1)C2=CC=CC(=C2O)CO)O)CO
InChI
InChI=1S/C14H14O4/c15-7-9-3-1-5-11(13(9)17)12-6-2-4-10(8-16)14(12)18/h1-6,15-18H,7-8H2
InChIKey
IOXDCDUHWROTBY-UHFFFAOYSA-N
Compound name
2-[2-hydroxy-3-(hydroxymethyl)phenyl]-6-(hydroxymethyl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

246.0892 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.096476 153.6
[M+Na]+ 269.078418 161.8
[M-H]- 245.081924 155.9
[M+NH4]+ 264.123023 168.6
[M+K]+ 285.052358 157.0
[M+H-H2O]+ 229.086460 147.3
[M+HCOO]- 291.087401 172.7
[M+CH3COO]- 305.103051 185.4
[M+Na-2H]- 267.063866 156.9
[M]+ 246.08865142 152.6
[M]- 246.08974858 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