CID 2720

Chlorothiazide

Structural Information

Molecular Formula

C₇H₆ClN₃O₄S₂

SMILES

C1=C2C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)N=CN2

InChI

InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13)

InChIKey

JBMKAUGHUNFTOL-UHFFFAOYSA-N

Compound name

6-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazine-7-sulfonamide

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 2456
References: 34386
Patents: 294.94882 Da
Monoisotopic Mass: -0.2
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]+	295.95610	153.1
[M+Na]+	317.93804	164.7
[M-H]-	293.94154	153.6
[M+NH4]+	312.98264	169.1
[M+K]+	333.91198	158.0
[M+H-H2O]+	277.94608	149.4
[M+HCOO]-	339.94702	157.6
[M+CH3COO]-	353.96267	191.6
[M+Na-2H]-	315.92349	159.9
[M]+	294.94827	156.0
[M]-	294.94937	156.0

Literature stripe

literature stripe

Patent stripe

patents stripe