CID 3070905

Alpha-1-(1-((1,4-benzodioxan-2-ylmethyl)amino)ethyl)-p-hydroxybenzyl alcohol hydrochloride

Structural Information

Molecular Formula
C18H21NO4
SMILES
CC(C(C1=CC=C(C=C1)O)O)NCC2COC3=CC=CC=C3O2
InChI
InChI=1S/C18H21NO4/c1-12(18(21)13-6-8-14(20)9-7-13)19-10-15-11-22-16-4-2-3-5-17(16)23-15/h2-9,12,15,18-21H,10-11H2,1H3
InChIKey
LYULCXAERQDJLR-UHFFFAOYSA-N
Compound name
4-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-1-hydroxypropyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.14706 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.154336 174.3
[M+Na]+ 338.136278 177.9
[M-H]- 314.139784 179.7
[M+NH4]+ 333.180883 184.8
[M+K]+ 354.110218 176.6
[M+H-H2O]+ 298.144320 166.1
[M+HCOO]- 360.145261 189.1
[M+CH3COO]- 374.160911 205.6
[M+Na-2H]- 336.121726 178.7
[M]+ 315.14651142 172.9
[M]- 315.14760858 172.9
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

patents stripe