CID 10466989

Batatasin iii

Structural Information

Molecular Formula
C15H16O3
SMILES
COC1=CC(=CC(=C1)O)CCC2=CC(=CC=C2)O
InChI
InChI=1S/C15H16O3/c1-18-15-9-12(8-14(17)10-15)6-5-11-3-2-4-13(16)7-11/h2-4,7-10,16-17H,5-6H2,1H3
InChIKey
VYQXIUVIYICVCM-UHFFFAOYSA-N
Compound name
3-[2-(3-hydroxyphenyl)ethyl]-5-methoxyphenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

10
References

34
Patents

244.10994 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.117216 154.3
[M+Na]+ 267.099158 162.3
[M-H]- 243.102664 158.9
[M+NH4]+ 262.143763 170.7
[M+K]+ 283.073098 158.2
[M+H-H2O]+ 227.107200 147.5
[M+HCOO]- 289.108141 176.0
[M+CH3COO]- 303.123791 189.6
[M+Na-2H]- 265.084606 158.8
[M]+ 244.10939142 155.6
[M]- 244.11048858 155.6
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