CID 3051855

Lu 24329

Structural Information

Molecular Formula

C₁₃H₁₈N₂O₂S

SMILES

CC(C)NCC(COC1=C2C=NSC2=CC=C1)O

InChI

InChI=1S/C13H18N2O2S/c1-9(2)14-6-10(16)8-17-12-4-3-5-13-11(12)7-15-18-13/h3-5,7,9-10,14,16H,6,8H2,1-2H3

InChIKey

JCMBRWFSEQUKDN-UHFFFAOYSA-N

Compound name

1-(1,2-benzothiazol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 85
Patents: 266.1089 Da
Monoisotopic Mass: 2.0
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]+	267.116176	159.3
[M+Na]+	289.098118	166.5
[M-H]-	265.101624	161.4
[M+NH4]+	284.142723	177.1
[M+K]+	305.072058	163.1
[M+H-H2O]+	249.106160	152.7
[M+HCOO]-	311.107101	176.1
[M+CH3COO]-	325.122751	196.0
[M+Na-2H]-	287.083566	161.4
[M]+	266.10835142	164.0
[M]-	266.10944858	164.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe