CID 16473

Clorexolone

Structural Information

Molecular Formula

C₁₄H₁₇ClN₂O₃S

SMILES

C1CCC(CC1)N2CC3=CC(=C(C=C3C2=O)S(=O)(=O)N)Cl

InChI

InChI=1S/C14H17ClN2O3S/c15-12-6-9-8-17(10-4-2-1-3-5-10)14(18)11(9)7-13(12)21(16,19)20/h6-7,10H,1-5,8H2,(H2,16,19,20)

InChIKey

VPMWFZKOWULPGT-UHFFFAOYSA-N

Compound name

6-chloro-2-cyclohexyl-3-oxo-1H-isoindole-5-sulfonamide

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 14
References: 2216
Patents: 328.06485 Da
Monoisotopic Mass: 2.0
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]+	329.07213	173.9
[M+Na]+	351.05407	182.2
[M-H]-	327.05757	179.6
[M+NH4]+	346.09867	190.4
[M+K]+	367.02801	176.4
[M+H-H2O]+	311.06211	168.4
[M+HCOO]-	373.06305	182.1
[M+CH3COO]-	387.07870	204.4
[M+Na-2H]-	349.03952	173.5
[M]+	328.06430	173.7
[M]-	328.06540	173.7

Literature stripe

literature stripe

Patent stripe

patents stripe