CID 3046527

Brn 1382995

Structural Information

Molecular Formula

C₁₁H₁₂ClNO₃S

SMILES

C1=CC=C2C(=C1)C(=C(S2(=O)=O)Cl)NCCCO

InChI

InChI=1S/C11H12ClNO3S/c12-11-10(13-6-3-7-14)8-4-1-2-5-9(8)17(11,15)16/h1-2,4-5,13-14H,3,6-7H2

InChIKey

PXHDGIVITJLGPE-UHFFFAOYSA-N

Compound name

3-[(2-chloro-1,1-dioxo-1-benzothiophen-3-yl)amino]propan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 273.02264 Da
Monoisotopic Mass: 2.1
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]+	274.029916	153.9
[M+Na]+	296.011858	165.2
[M-H]-	272.015364	158.1
[M+NH4]+	291.056463	176.1
[M+K]+	311.985798	159.3
[M+H-H2O]+	256.019900	150.7
[M+HCOO]-	318.020841	169.2
[M+CH3COO]-	332.036491	192.2
[M+Na-2H]-	293.997306	158.2
[M]+	273.02209142	160.4
[M]-	273.02318858	160.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.