CID 3069904

2-propanol, 1-((1-methylethyl)amino)-3-((4,5,6,7-tetrahydrobenzo(b)thien-3-yl)oxy)-, hydrochloride

Structural Information

Molecular Formula

C₁₄H₂₃NO₂S

SMILES

CC(C)NCC(COC1=CSC2=C1CCCC2)O

InChI

InChI=1S/C14H23NO2S/c1-10(2)15-7-11(16)8-17-13-9-18-14-6-4-3-5-12(13)14/h9-11,15-16H,3-8H2,1-2H3

InChIKey

ZUNIVEZIVMHVBT-UHFFFAOYSA-N

Compound name

1-(propan-2-ylamino)-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yloxy)propan-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 269.14496 Da
Monoisotopic Mass: 2.6
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]+	270.152236	163.4
[M+Na]+	292.134178	167.0
[M-H]-	268.137684	165.4
[M+NH4]+	287.178783	182.1
[M+K]+	308.108118	164.2
[M+H-H2O]+	252.142220	157.7
[M+HCOO]-	314.143161	176.7
[M+CH3COO]-	328.158811	197.4
[M+Na-2H]-	290.119626	162.3
[M]+	269.14441142	163.8
[M]-	269.14550858	163.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.