CID 135565395

4-hydroxytizanidine

Structural Information

Molecular Formula

C₉H₈ClN₅OS

SMILES

C1CN=C(N1)NC2=C(C=C(C3=NSN=C23)O)Cl

InChI

InChI=1S/C9H8ClN5OS/c10-4-3-5(16)7-8(15-17-14-7)6(4)13-9-11-1-2-12-9/h3,16H,1-2H2,(H2,11,12,13)

InChIKey

COUBTDJHGNWOFR-UHFFFAOYSA-N

Compound name

5-chloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)-2,1,3-benzothiadiazol-7-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 269.0138 Da
Monoisotopic Mass: 0.8
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]+	270.021076	153.3
[M+Na]+	292.003018	165.9
[M-H]-	268.006524	155.2
[M+NH4]+	287.047623	169.6
[M+K]+	307.976958	159.6
[M+H-H2O]+	252.011060	146.7
[M+HCOO]-	314.012001	164.5
[M+CH3COO]-	328.027651	165.2
[M+Na-2H]-	289.988466	155.6
[M]+	269.01325142	156.0
[M]-	269.01434858	156.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.