CID 3052157

Lu 24938

Structural Information

Molecular Formula

C₁₄H₂₀N₂O₂S

SMILES

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

InChI

InChI=1S/C14H20N2O2S/c1-14(2,3)15-7-10(17)9-18-12-5-4-6-13-11(12)8-16-19-13/h4-6,8,10,15,17H,7,9H2,1-3H3

InChIKey

KEOAVHVLEQAUMH-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 280.12454 Da
Monoisotopic Mass: 2.2
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]+	281.131816	165.2
[M+Na]+	303.113758	172.8
[M-H]-	279.117264	167.4
[M+NH4]+	298.158363	182.8
[M+K]+	319.087698	169.1
[M+H-H2O]+	263.121800	159.0
[M+HCOO]-	325.122741	181.2
[M+CH3COO]-	339.138391	197.8
[M+Na-2H]-	301.099206	168.8
[M]+	280.12399142	170.3
[M]-	280.12508858	170.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe