CID 8606

Captan

Structural Information

Molecular Formula

C₉H₈Cl₃NO₂S

SMILES

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

InChI

InChI=1S/C9H8Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,5-6H,3-4H2

InChIKey

LDVVMCZRFWMZSG-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 400
References: 78621
Patents: 298.93414 Da
Monoisotopic Mass: 2.4
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]+	299.941416	163.4
[M+Na]+	321.923358	173.3
[M-H]-	297.926864	165.4
[M+NH4]+	316.967963	182.2
[M+K]+	337.897298	167.8
[M+H-H2O]+	281.931400	160.5
[M+HCOO]-	343.932341	162.0
[M+CH3COO]-	357.947991	195.3
[M+Na-2H]-	319.908806	162.7
[M]+	298.93359142	165.9
[M]-	298.93468858	165.9

Literature stripe

literature stripe

Patent stripe

patents stripe