CID 17038

Captafol

Structural Information

Molecular Formula

C₁₀H₉Cl₄NO₂S

SMILES

C1C=CCC2C1C(=O)N(C2=O)SC(C(Cl)Cl)(Cl)Cl

InChI

InChI=1S/C10H9Cl4NO2S/c11-9(12)10(13,14)18-15-7(16)5-3-1-2-4-6(5)8(15)17/h1-2,5-6,9H,3-4H2

InChIKey

JHRWWRDRBPCWTF-UHFFFAOYSA-N

Compound name

2-(1,1,2,2-tetrachloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 55
References: 51160
Patents: 346.9108 Da
Monoisotopic Mass: 3.8
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]+	347.91808	173.2
[M+Na]+	369.90002	181.6
[M-H]-	345.90352	173.7
[M+NH4]+	364.94462	189.5
[M+K]+	385.87396	176.3
[M+H-H2O]+	329.90806	170.7
[M+HCOO]-	391.90900	165.4
[M+CH3COO]-	405.92465	205.1
[M+Na-2H]-	367.88547	170.0
[M]+	346.91025	174.6
[M]-	346.91135	174.6

Literature stripe

literature stripe

Patent stripe

patents stripe