CID 5560

Trichlormethiazide

Structural Information

Molecular Formula

C₈H₈Cl₃N₃O₄S₂

SMILES

C1=C2C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)NC(N2)C(Cl)Cl

InChI

InChI=1S/C8H8Cl3N3O4S2/c9-3-1-4-6(2-5(3)19(12,15)16)20(17,18)14-8(13-4)7(10)11/h1-2,7-8,13-14H,(H2,12,15,16)

InChIKey

LMJSLTNSBFUCMU-UHFFFAOYSA-N

Compound name

6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 343
References: 17460
Patents: 378.9022 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]+	379.909476	161.9
[M+Na]+	401.891418	171.1
[M-H]-	377.894924	159.9
[M+NH4]+	396.936023	174.5
[M+K]+	417.865358	164.2
[M+H-H2O]+	361.899460	161.2
[M+HCOO]-	423.900401	152.9
[M+CH3COO]-	437.916051	204.2
[M+Na-2H]-	399.876866	164.9
[M]+	378.90165142	162.8
[M]-	378.90274858	162.8

Literature stripe

literature stripe

Patent stripe

patents stripe