CID 442711

3'-o-methylbatatasin iii

Structural Information

Molecular Formula
C16H18O3
SMILES
COC1=CC=CC(=C1)CCC2=CC(=CC(=C2)OC)O
InChI
InChI=1S/C16H18O3/c1-18-15-5-3-4-12(9-15)6-7-13-8-14(17)11-16(10-13)19-2/h3-5,8-11,17H,6-7H2,1-2H3
InChIKey
FDJURJXPMJANDW-UHFFFAOYSA-N
Compound name
3-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

258.12558 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.13286 158.5
[M+Na]+ 281.11480 166.5
[M-H]- 257.11830 164.3
[M+NH4]+ 276.15940 175.1
[M+K]+ 297.08874 163.1
[M+H-H2O]+ 241.12284 151.1
[M+HCOO]- 303.12378 181.4
[M+CH3COO]- 317.13943 195.0
[M+Na-2H]- 279.10025 163.0
[M]+ 258.12503 162.0
[M]- 258.12613 162.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.