CID 82494929

2-amino-1-[4-(ethanesulfonyl)phenyl]ethan-1-ol

Structural Information

Molecular Formula

C₁₀H₁₅NO₃S

SMILES

CCS(=O)(=O)C1=CC=C(C=C1)C(CN)O

InChI

InChI=1S/C10H15NO3S/c1-2-15(13,14)9-5-3-8(4-6-9)10(12)7-11/h3-6,10,12H,2,7,11H2,1H3

InChIKey

YRLVFTJFILTSOL-UHFFFAOYSA-N

Compound name

2-amino-1-(4-ethylsulfonylphenyl)ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 229.07727 Da
Monoisotopic Mass: -0.3
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]+	230.084546	149.0
[M+Na]+	252.066488	155.9
[M-H]-	228.069994	150.9
[M+NH4]+	247.111093	166.3
[M+K]+	268.040428	152.5
[M+H-H2O]+	212.074530	143.2
[M+HCOO]-	274.075471	165.1
[M+CH3COO]-	288.091121	186.7
[M+Na-2H]-	250.051936	151.3
[M]+	229.07672142	149.8
[M]-	229.07781858	149.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe