CID 6479339

Schembl17451483

Structural Information

Molecular Formula
C19H12Cl4OS
SMILES
C\1SC/C(=C\C2=CC(=C(C=C2)Cl)Cl)/C(=O)/C1=C/C3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C19H12Cl4OS/c20-15-3-1-11(7-17(15)22)5-13-9-25-10-14(19(13)24)6-12-2-4-16(21)18(23)8-12/h1-8H,9-10H2/b13-5+,14-6+
InChIKey
FWWIOOPALCMIRN-ACFHMISVSA-N
Compound name
(3Z,5Z)-3,5-bis[(3,4-dichlorophenyl)methylidene]thian-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

427.9363 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.94358 191.4
[M+Na]+ 450.92552 200.7
[M-H]- 426.92902 197.5
[M+NH4]+ 445.97012 203.6
[M+K]+ 466.89946 191.7
[M+H-H2O]+ 410.93356 186.4
[M+HCOO]- 472.93450 186.8
[M+CH3COO]- 486.95015 199.4
[M+Na-2H]- 448.91097 186.2
[M]+ 427.93575 192.4
[M]- 427.93685 192.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe