CID 2732

Chlorthalidone

Structural Information

Molecular Formula

C₁₄H₁₁ClN₂O₄S

SMILES

C1=CC=C2C(=C1)C(=O)NC2(C3=CC(=C(C=C3)Cl)S(=O)(=O)N)O

InChI

InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21)

InChIKey

JIVPVXMEBJLZRO-UHFFFAOYSA-N

Compound name

2-chloro-5-(1-hydroxy-3-oxo-2H-isoindol-1-yl)benzenesulfonamide

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 1913
References: 30596
Patents: 338.01282 Da
Monoisotopic Mass: 0.9
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]+	339.02010	172.1
[M+Na]+	361.00204	183.3
[M-H]-	337.00554	176.6
[M+NH4]+	356.04664	189.0
[M+K]+	376.97598	176.3
[M+H-H2O]+	321.01008	167.9
[M+HCOO]-	383.01102	181.9
[M+CH3COO]-	397.02667	200.6
[M+Na-2H]-	358.98749	175.9
[M]+	338.01227	174.5
[M]-	338.01337	174.5

Literature stripe

literature stripe

Patent stripe

patents stripe