CID 217869

Brn 0812015

Structural Information

Molecular Formula

C₁₂H₁₄ClNO₄S

SMILES

C1=CC=C2C(=C1)C(=C(S2(=O)=O)Cl)N(CCO)CCO

InChI

InChI=1S/C12H14ClNO4S/c13-12-11(14(5-7-15)6-8-16)9-3-1-2-4-10(9)19(12,17)18/h1-4,15-16H,5-8H2

InChIKey

KWMFCRLUUKAPBK-UHFFFAOYSA-N

Compound name

2-[(2-chloro-1,1-dioxo-1-benzothiophen-3-yl)-(2-hydroxyethyl)amino]ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 303.0332 Da
Monoisotopic Mass: 0.6
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]+	304.040476	161.2
[M+Na]+	326.022418	171.4
[M-H]-	302.025924	165.3
[M+NH4]+	321.067023	181.9
[M+K]+	341.996358	166.5
[M+H-H2O]+	286.030460	157.9
[M+HCOO]-	348.031401	175.3
[M+CH3COO]-	362.047051	198.2
[M+Na-2H]-	324.007866	164.4
[M]+	303.03265142	168.9
[M]-	303.03374858	168.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.