CID 24849532

Chembl499124

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

2
References

190
Patents

246.0892 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.09648 153.6
[M+Na]+ 269.07842 161.8
[M-H]- 245.08192 155.9
[M+NH4]+ 264.12302 168.6
[M+K]+ 285.05236 157.0
[M+H-H2O]+ 229.08646 147.3
[M+HCOO]- 291.08740 172.7
[M+CH3COO]- 305.10305 185.4
[M+Na-2H]- 267.06387 156.9
[M]+ 246.08865 152.6
[M]- 246.08975 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