CID 35955

Brn 0656857

Structural Information

Molecular Formula

C₁₁H₉NO₃S

SMILES

C#CCN1C(=O)CC2=CC=CC=C2S1(=O)=O

InChI

InChI=1S/C11H9NO3S/c1-2-7-12-11(13)8-9-5-3-4-6-10(9)16(12,14)15/h1,3-6H,7-8H2

InChIKey

CTZKUHWIUDBFRC-UHFFFAOYSA-N

Compound name

1,1-dioxo-2-prop-2-ynyl-4H-1lambda6,2-benzothiazin-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 235.03032 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]+	236.037596	151.7
[M+Na]+	258.019538	164.9
[M-H]-	234.023044	154.3
[M+NH4]+	253.064143	169.9
[M+K]+	273.993478	158.6
[M+H-H2O]+	218.027580	140.4
[M+HCOO]-	280.028521	162.2
[M+CH3COO]-	294.044171	194.5
[M+Na-2H]-	256.004986	155.4
[M]+	235.02977142	148.7
[M]-	235.03086858	148.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.