CID 181271

Batatasin iv

Structural Information

Molecular Formula
C15H16O3
SMILES
COC1=CC(=CC(=C1)O)CCC2=CC=CC=C2O
InChI
InChI=1S/C15H16O3/c1-18-14-9-11(8-13(16)10-14)6-7-12-4-2-3-5-15(12)17/h2-5,8-10,16-17H,6-7H2,1H3
InChIKey
IUMFLNFLJUUODE-UHFFFAOYSA-N
Compound name
3-[2-(2-hydroxyphenyl)ethyl]-5-methoxyphenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

5
Patents

244.10994 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.11722 154.3
[M+Na]+ 267.09916 162.3
[M-H]- 243.10266 158.9
[M+NH4]+ 262.14376 170.7
[M+K]+ 283.07310 158.2
[M+H-H2O]+ 227.10720 147.5
[M+HCOO]- 289.10814 176.0
[M+CH3COO]- 303.12379 189.6
[M+Na-2H]- 265.08461 158.8
[M]+ 244.10939 155.6
[M]- 244.11049 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