CID 365002

Nsc631911

Structural Information

Molecular Formula

C₁₀H₆ClN₃OS

SMILES

C1=CC=C2C(=C1)C(=O)N3C(=NC(=N3)CCl)S2

InChI

InChI=1S/C10H6ClN3OS/c11-5-8-12-10-14(13-8)9(15)6-3-1-2-4-7(6)16-10/h1-4H,5H2

InChIKey

NWIRWAOQYMSGPG-UHFFFAOYSA-N

Compound name

2-(chloromethyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazin-9-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 0
Patents: 250.992 Da
Monoisotopic Mass: 2.4
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]+	251.99928	148.2
[M+Na]+	273.98122	163.4
[M-H]-	249.98472	151.3
[M+NH4]+	269.02582	167.6
[M+K]+	289.95516	157.2
[M+H-H2O]+	233.98926	141.9
[M+HCOO]-	295.99020	161.3
[M+CH3COO]-	310.00585	162.1
[M+Na-2H]-	271.96667	154.4
[M]+	250.99145	156.1
[M]-	250.99255	156.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.