CID 135862

87075-33-0

Structural Information

Molecular Formula

C₁₆H₂₁NO₆S

SMILES

CC(C)NCC(COC1=CC=C(C2=CC=CC=C21)OS(=O)(=O)O)O

InChI

InChI=1S/C16H21NO6S/c1-11(2)17-9-12(18)10-22-15-7-8-16(23-24(19,20)21)14-6-4-3-5-13(14)15/h3-8,11-12,17-18H,9-10H2,1-2H3,(H,19,20,21)

InChIKey

ODCKICSDIPVTRM-UHFFFAOYSA-N

Compound name

[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]naphthalen-1-yl] hydrogen sulfate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 6
References: 866
Patents: 355.10895 Da
Monoisotopic Mass: -0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	356.116226	177.7
[M+Na]+	378.098168	182.3
[M-H]-	354.101674	178.7
[M+NH4]+	373.142773	189.8
[M+K]+	394.072108	179.6
[M+H-H2O]+	338.106210	170.9
[M+HCOO]-	400.107151	190.3
[M+CH3COO]-	414.122801	209.4
[M+Na-2H]-	376.083616	180.8
[M]+	355.10840142	182.8
[M]-	355.10949858	182.8

Literature stripe

literature stripe

Patent stripe

patents stripe