CID 3046793

62673-48-7

Structural Information

Molecular Formula

C₉H₁₃Cl₂NOS

SMILES

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

InChI

InChI=1S/C9H13Cl2NOS/c1-5(2)12-4-7(13)9-6(10)3-8(11)14-9/h3,5,7,12-13H,4H2,1-2H3

InChIKey

FXEIWSOQYYFDEK-UHFFFAOYSA-N

Compound name

1-(3,5-dichlorothiophen-2-yl)-2-(propan-2-ylamino)ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 253.00949 Da
Monoisotopic Mass: 2.7
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]+	254.01677	153.5
[M+Na]+	275.99871	161.7
[M-H]-	252.00221	155.9
[M+NH4]+	271.04331	173.5
[M+K]+	291.97265	156.3
[M+H-H2O]+	236.00675	150.2
[M+HCOO]-	298.00769	161.4
[M+CH3COO]-	312.02334	191.8
[M+Na-2H]-	273.98416	151.2
[M]+	253.00894	157.3
[M]-	253.01004	157.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.