CID 16126762

Chembl221291

Structural Information

Molecular Formula
C14H14O4
SMILES
C1=CC(=C(C=C1O)O)CCC2=CC(=CC(=C2)O)O
InChI
InChI=1S/C14H14O4/c15-11-4-3-10(14(18)8-11)2-1-9-5-12(16)7-13(17)6-9/h3-8,15-18H,1-2H2
InChIKey
IEOZKGCYMAJAHS-UHFFFAOYSA-N
Compound name
4-[2-(3,5-dihydroxyphenyl)ethyl]benzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

73
Patents

246.0892 Da
Monoisotopic Mass

2.7
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