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

literature stripe

Patent stripe

patents stripe