CID 5487

Tizanidine

Structural Information

Molecular Formula

C₉H₈ClN₅S

SMILES

C1CN=C(N1)NC2=C(C=CC3=NSN=C32)Cl

InChI

InChI=1S/C9H8ClN5S/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9/h1-2H,3-4H2,(H2,11,12,13)

InChIKey

XFYDIVBRZNQMJC-UHFFFAOYSA-N

Compound name

5-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-2,1,3-benzothiadiazol-4-amine

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 600
References: 18680
Patents: 253.01889 Da
Monoisotopic Mass: 1.1
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]+	254.02617	150.0
[M+Na]+	276.00811	162.5
[M-H]-	252.01161	152.7
[M+NH4]+	271.05271	167.4
[M+K]+	291.98205	156.5
[M+H-H2O]+	236.01615	142.6
[M+HCOO]-	298.01709	162.4
[M+CH3COO]-	312.03274	162.4
[M+Na-2H]-	273.99356	153.0
[M]+	253.01834	152.6
[M]-	253.01944	152.6

Literature stripe

literature stripe

Patent stripe

patents stripe