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]+ 316.15434 174.3
[M+Na]+ 338.13628 177.9
[M-H]- 314.13978 179.7
[M+NH4]+ 333.18088 184.8
[M+K]+ 354.11022 176.6
[M+H-H2O]+ 298.14432 166.1
[M+HCOO]- 360.14526 189.1
[M+CH3COO]- 374.16091 205.6
[M+Na-2H]- 336.12173 178.7
[M]+ 315.14651 172.9
[M]- 315.14761 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