CID 45785

(2,5-dimethoxy-beta-hydroxyphenethyl)trimethylammonium chloride

Structural Information

Molecular Formula
C13H22NO3
SMILES
C[N+](C)(C)CC(C1=C(C=CC(=C1)OC)OC)O
InChI
InChI=1S/C13H22NO3/c1-14(2,3)9-12(15)11-8-10(16-4)6-7-13(11)17-5/h6-8,12,15H,9H2,1-5H3/q+1
InChIKey
OCDIWVFTBXJNIW-UHFFFAOYSA-N
Compound name
[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.15997 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.16725 153.6
[M+Na]+ 263.14919 160.2
[M-H]- 239.15269 157.8
[M+NH4]+ 258.19379 171.5
[M+K]+ 279.12313 154.1
[M+H-H2O]+ 223.15723 150.6
[M+HCOO]- 285.15817 175.6
[M+CH3COO]- 299.17382 190.9
[M+Na-2H]- 261.13464 160.8
[M]+ 240.15942 156.5
[M]- 240.16052 156.5
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.