CID 89845

22807-99-4

Structural Information

Molecular Formula
C16H18O3
SMILES
COC1=CC(=C(C(=C1)OC)CC2=CC=CC=C2)OC
InChI
InChI=1S/C16H18O3/c1-17-13-10-15(18-2)14(16(11-13)19-3)9-12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3
InChIKey
YTQHXEQIYCMRGS-UHFFFAOYSA-N
Compound name
2-benzyl-1,3,5-trimethoxybenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
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 158.7
[M+Na]+ 281.11480 174.1
[M+NH4]+ 276.15940 167.4
[M+K]+ 297.08874 165.9
[M-H]- 257.11830 163.5
[M+Na-2H]- 279.10025 168.0
[M]+ 258.12503 162.4
[M]- 258.12613 162.4
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