CID 365004

1,7-dichloro-9h-thioxanthen-9-one

Structural Information

Molecular Formula
C13H6Cl2OS
SMILES
C1=CC2=C(C(=C1)Cl)C(=O)C3=C(S2)C=CC(=C3)Cl
InChI
InChI=1S/C13H6Cl2OS/c14-7-4-5-10-8(6-7)13(16)12-9(15)2-1-3-11(12)17-10/h1-6H
InChIKey
QTBGFMSSFSMNNB-UHFFFAOYSA-N
Compound name
1,7-dichlorothioxanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.95163 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.95891 150.3
[M+Na]+ 302.94085 164.9
[M-H]- 278.94435 156.7
[M+NH4]+ 297.98545 171.2
[M+K]+ 318.91479 157.4
[M+H-H2O]+ 262.94889 146.5
[M+HCOO]- 324.94983 160.4
[M+CH3COO]- 338.96548 164.5
[M+Na-2H]- 300.92630 157.1
[M]+ 279.95108 158.6
[M]- 279.95218 158.6
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.