CID 138756700

Captan epoxide

Structural Information

Molecular Formula
C9H8Cl3NO3S
SMILES
C1C2C(CC3C1O3)C(=O)N(C2=O)SC(Cl)(Cl)Cl
InChI
InChI=1S/C9H8Cl3NO3S/c10-9(11,12)17-13-7(14)3-1-5-6(16-5)2-4(3)8(13)15/h3-6H,1-2H2
InChIKey
MAJVQZPYGRHOIX-UHFFFAOYSA-N
Compound name
4-(trichloromethylsulfanyl)-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

314.92905 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.93633 161.9
[M+Na]+ 337.91827 172.8
[M-H]- 313.92177 165.2
[M+NH4]+ 332.96287 175.0
[M+K]+ 353.89221 168.2
[M+H-H2O]+ 297.92631 159.1
[M+HCOO]- 359.92725 158.4
[M+CH3COO]- 373.94290 201.6
[M+Na-2H]- 335.90372 162.6
[M]+ 314.92850 168.3
[M]- 314.92960 168.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.