CID 3046795

62673-51-2

Structural Information

Molecular Formula

C₁₀H₁₄Cl₃NOS

SMILES

CC(C)(C)NCC(C1=C(C(=C(S1)Cl)Cl)Cl)O

InChI

InChI=1S/C10H14Cl3NOS/c1-10(2,3)14-4-5(15)8-6(11)7(12)9(13)16-8/h5,14-15H,4H2,1-3H3

InChIKey

ANDPBRWMYZHXRH-UHFFFAOYSA-N

Compound name

2-(tert-butylamino)-1-(3,4,5-trichlorothiophen-2-yl)ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 300.98618 Da
Monoisotopic Mass: 3.6
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]+	301.99346	165.4
[M+Na]+	323.97540	174.4
[M-H]-	299.97890	167.2
[M+NH4]+	319.02000	183.9
[M+K]+	339.94934	168.0
[M+H-H2O]+	283.98344	163.2
[M+HCOO]-	345.98438	167.2
[M+CH3COO]-	360.00003	199.9
[M+Na-2H]-	321.96085	162.9
[M]+	300.98563	169.6
[M]-	300.98673	169.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.