CID 28777

17796-82-6

Structural Information

Molecular Formula

C₁₄H₁₅NO₂S

SMILES

C1CCC(CC1)SN2C(=O)C3=CC=CC=C3C2=O

InChI

InChI=1S/C14H15NO2S/c16-13-11-8-4-5-9-12(11)14(17)15(13)18-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2

InChIKey

UEZWYKZHXASYJN-UHFFFAOYSA-N

Compound name

2-cyclohexylsulfanylisoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 20
References: 5565
Patents: 261.08234 Da
Monoisotopic Mass: 2.7
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]+	262.08962	158.2
[M+Na]+	284.07156	165.8
[M-H]-	260.07506	164.2
[M+NH4]+	279.11616	177.1
[M+K]+	300.04550	161.4
[M+H-H2O]+	244.07960	151.6
[M+HCOO]-	306.08054	172.1
[M+CH3COO]-	320.09619	169.8
[M+Na-2H]-	282.05701	158.0
[M]+	261.08179	157.0
[M]-	261.08289	157.0

Literature stripe

literature stripe

Patent stripe

patents stripe