CID 16218075

6-chloroacetyl-2h-1,4-benzothiazin-3(4h)-one

Structural Information

Molecular Formula

C₁₀H₈ClNO₂S

SMILES

C1C(=O)NC2=C(S1)C=CC(=C2)C(=O)CCl

InChI

InChI=1S/C10H8ClNO2S/c11-4-8(13)6-1-2-9-7(3-6)12-10(14)5-15-9/h1-3H,4-5H2,(H,12,14)

InChIKey

YDYLPMPVYALQKQ-UHFFFAOYSA-N

Compound name

6-(2-chloroacetyl)-4H-1,4-benzothiazin-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 49
Patents: 240.99643 Da
Monoisotopic Mass: 1.7
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]+	242.003706	145.6
[M+Na]+	263.985648	154.4
[M-H]-	239.989154	147.4
[M+NH4]+	259.030253	163.7
[M+K]+	279.959588	148.8
[M+H-H2O]+	223.993690	140.8
[M+HCOO]-	285.994631	154.2
[M+CH3COO]-	300.010281	185.6
[M+Na-2H]-	261.971096	148.6
[M]+	240.99588142	146.5
[M]-	240.99697858	146.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe